SIAL-ZINC04535657

MMsINC code: MMs03919222

• Type: Ionized
• Formula: C₃₁H₄₃N₆O₇-
• 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)/p-1/t17-,18-,22-,23-,24-,26+/m1/s1

Potential Energy
Epot(MMFF94)=99.0446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.72 g/mol
• logS: -6.19408
• SlogP: -0.20983
• Reactive groups: 0

Topological Properties

• Globularity: 0.230885
• Sterimol/B1: 3.46733
• Sterimol/B2: 5.11635
• Sterimol/B3: 8.18299
• Sterimol/B4: 9.39236
• Sterimol/L: 19.1811

Surface and Volume Properties

• Accessible surface: 901.06
• Positive charged surface: 556.098
• Negative charged surface: 340.734
• Volume: 587.875
• Hydrophobic surface: 569.288
• Hydrophilic surface: 331.772

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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