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PUBCHEM-ZINC06073628
MMsINC code: MMs03526363
Type:
Neutral
Formula:
C
3
0
H
4
2
N
2
O
8
SMILES:
O1C(CC(=O)C)C(C(=O)C)C(C(=O)C)C(C(=O)C)C1Oc1ccc(cc1OC)C(=O)N
CCCN1CCCCC1
InChI:
InChI=1/C30H42N2O8/c1-18(33)16-25-26(19(2)34)27(20(3)35)28(21(4)36)30(40-25)39-23-11-10-22(17-24(23)38-5)29(37)31-12-9-15-32-13-7-6-8-14-32/h10-11,17,25-28,30H,6-9,12-16H2,1-5H3,(H,31,37)/t25-,26-,27+,28+,30-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=105.814 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 558.672 g/mol
logS: -3.16399
SlogP: 2.9994
Reactive groups: 1
Topological Properties
Globularity: 0.0447718
Sterimol/B1: 2.49098
Sterimol/B2: 2.97727
Sterimol/B3: 6.97539
Sterimol/B4: 11.2962
Sterimol/L: 22.2089
Surface and Volume Properties
Accessible surface: 905.677
Positive charged surface: 653.039
Negative charged surface: 252.638
Volume: 539.625
Hydrophobic surface: 767.877
Hydrophilic surface: 137.8
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs03526364
PUBCHEM-ZINC06073628