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PUBCHEM-ZINC06135076
MMsINC code: MMs03555224
Type:
Neutral
Formula:
C
2
8
H
3
7
N
5
O
7
SMILES:
Oc1ccc(cc1)CC(NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc1cccc
c1)C(O)=O
InChI:
InChI=1/C28H37N5O7/c1-17(2)12-21(29)26(37)33-22(13-18-6-4-3-5-7-18)27(38)31-15-24(35)30-16-25(36)32-23(28(39)40)14-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,38)(H,32,36)(H,33,37)(H,39,40)/t21-,22-,23-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=149.808 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 555.632 g/mol
logS: -4.82423
SlogP: -0.16266
Reactive groups: 0
Topological Properties
Globularity: 0.0693451
Sterimol/B1: 2.06647
Sterimol/B2: 5.60473
Sterimol/B3: 6.77529
Sterimol/B4: 10.7781
Sterimol/L: 21.5628
Surface and Volume Properties
Accessible surface: 914.548
Positive charged surface: 595.32
Negative charged surface: 319.228
Volume: 526.25
Hydrophobic surface: 552.877
Hydrophilic surface: 361.671
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 3
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.