ANALYTICONDISCOVERY-ZINC04236660

MMsINC code: MMs00032533

• Type: Neutral
• Formula: C₃₁H₄₀N₂O₈
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)Nc1ccc(OC)cc1)CC2)C
• InChI: InChI=1/C31H40N2O8/c1-30-13-12-27(41-29(37)33-20-5-7-21(38-3)8-6-20)31(2,17-34)26(30)11-9-23(35)22(30)15-28(36)32-16-19-4-10-24-25(14-19)40-18-39-24/h4-8,10,14,22-23,26-27,34-35H,9,11-13,15-18H2,1-3H3,(H,32,36)(H,33,37)/t22-,23-,26+,27-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=236.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.667 g/mol
• logS: -5.21365
• SlogP: 4.4997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0552689
• Sterimol/B1: 2.99337
• Sterimol/B2: 4.32057
• Sterimol/B3: 5.44891
• Sterimol/B4: 8.45289
• Sterimol/L: 24.9807

Surface and Volume Properties

• Accessible surface: 882.322
• Positive charged surface: 637.366
• Negative charged surface: 244.956
• Volume: 528.5
• Hydrophobic surface: 633.904
• Hydrophilic surface: 248.418

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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