SIAL-ZINC04535652

MMsINC code: MMs03919219

• Type: Neutral
• Formula: C₃₁H₄₄N₆O₇
• SMILES: O=C1NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C31H44N6O7/c1-6-17(4)26-31(44)36-23(13-16(2)3)29(42)35-24(14-19-15-32-21-10-8-7-9-20(19)21)30(43)34-22(11-12-25(38)39)28(41)33-18(5)27(40)37-26/h7-10,15-18,22-24,26,32H,6,11-14H2,1-5H3,(H,33,41)(H,34,43)(H,35,42)(H,36,44)(H,37,40)(H,38,39)/t17-,18+,22+,23+,24+,26+/m0/s1

Potential Energy
Epot(MMFF94)=253.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.728 g/mol
• logS: -5.93363
• SlogP: 1.12487
• Reactive groups: 0

Topological Properties

• Globularity: 0.135706
• Sterimol/B1: 2.3385
• Sterimol/B2: 6.7544
• Sterimol/B3: 7.75884
• Sterimol/B4: 8.08643
• Sterimol/L: 17.9326

Surface and Volume Properties

• Accessible surface: 868.569
• Positive charged surface: 577.874
• Negative charged surface: 286.399
• Volume: 576.125
• Hydrophobic surface: 547.339
• Hydrophilic surface: 321.23

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0