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ANALYTICONDISCOVERY-ZINC04221543
MMsINC code: MMs00029931
Type:
Neutral
Formula:
C
2
7
H
3
7
N
5
O
8
SMILES:
OC(=O)C1N(CCC1NC(=O)C1CC1)C(=O)CC(CC(=O)N1CC(NC(=O)c2n(ccc2)
C)CC1C(O)=O)(C)C
InChI:
InChI=1/C27H37N5O8/c1-27(2,12-20(33)31-10-8-17(22(31)26(39)40)29-23(35)15-6-7-15)13-21(34)32-14-16(11-19(32)25(37)38)28-24(36)18-5-4-9-30(18)3/h4-5,9,15-17,19,22H,6-8,10-14H2,1-3H3,(H,28,36)(H,29,35)(H,37,38)(H,39,40)/t16-,17-,19-,22-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=122.451 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 559.62 g/mol
logS: -2.3247
SlogP: 0.5549
Reactive groups: 0
Topological Properties
Globularity: 0.0453091
Sterimol/B1: 3.36125
Sterimol/B2: 4.37843
Sterimol/B3: 5.44671
Sterimol/B4: 9.37034
Sterimol/L: 23.9137
Surface and Volume Properties
Accessible surface: 904.671
Positive charged surface: 611.024
Negative charged surface: 293.647
Volume: 519.5
Hydrophobic surface: 557.321
Hydrophilic surface: 347.35
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs00029932
ANALYTICONDISCOVERY-ZINC04221543