IBS-ZINC02129954

MMsINC code: MMs01792505

• Type: Neutral
• Formula: C₃₁H₄₀N₂O₆
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(NOCC(=O)NCc2ccc(cc2)C(O)=O)=CC1)CC3)C)C(=O)C
• InChI: InChI=1/C31H40N2O6/c1-19(34)31(38)15-12-26-24-9-8-22-16-23(10-13-29(22,2)25(24)11-14-30(26,31)3)33-39-18-27(35)32-17-20-4-6-21(7-5-20)28(36)37/h4-7,10,16,24-26,33,38H,8-9,11-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24-,25+,26+,29+,30+,31-/m1/s1

Potential Energy
Epot(MMFF94)=179.51 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.669 g/mol
• logS: -6.59083
• SlogP: 4.5653
• Reactive groups: 0

Topological Properties

• Globularity: 0.0366205
• Sterimol/B1: 2.19414
• Sterimol/B2: 3.54626
• Sterimol/B3: 4.78708
• Sterimol/B4: 8.58211
• Sterimol/L: 26.2047

Surface and Volume Properties

• Accessible surface: 841.567
• Positive charged surface: 561.69
• Negative charged surface: 279.877
• Volume: 515.25
• Hydrophobic surface: 569.576
• Hydrophilic surface: 271.991

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0