IBS-ZINC02131435

MMsINC code: MMs01793011

• Type: Neutral
• Formula: C₃₁H₄₀N₂O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(NOCC(=O)NCc5ccc(cc5)C(O)=O)=CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C31H40N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h3-6,9,13,22-24,27,33-35,40H,7-8,10-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/t22-,23+,24-,27+,29-,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=202.572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.667 g/mol
• logS: -4.72282
• SlogP: 2.5085
• Reactive groups: 1

Topological Properties

• Globularity: 0.0446227
• Sterimol/B1: 2.30346
• Sterimol/B2: 3.0473
• Sterimol/B3: 6.39713
• Sterimol/B4: 6.82949
• Sterimol/L: 27.6737

Surface and Volume Properties

• Accessible surface: 870.429
• Positive charged surface: 593.873
• Negative charged surface: 276.556
• Volume: 531.75
• Hydrophobic surface: 533.475
• Hydrophilic surface: 336.954

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0