ASINEX-ZINC00930904

MMsINC code: MMs00224621

• Type: Neutral
• Formula: C₃₁H₃₄N₂O₆
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(OCC)cc1)cccc2
• InChI: InChI=1/C31H34N2O6/c1-2-37-25-18-14-23(15-19-25)33(31(36)28-20-38-26-10-6-7-11-27(26)39-28)29(21-12-16-24(34)17-13-21)30(35)32-22-8-4-3-5-9-22/h6-7,10-19,22,28-29,34H,2-5,8-9,20H2,1H3,(H,32,35)/t28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=189.766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.621 g/mol
• logS: -6.95217
• SlogP: 5.2496
• Reactive groups: 0

Topological Properties

• Globularity: 0.114037
• Sterimol/B1: 3.5188
• Sterimol/B2: 5.49276
• Sterimol/B3: 6.18878
• Sterimol/B4: 7.7686
• Sterimol/L: 19.1473

Surface and Volume Properties

• Accessible surface: 819.141
• Positive charged surface: 546.439
• Negative charged surface: 272.703
• Volume: 506.25
• Hydrophobic surface: 681.265
• Hydrophilic surface: 137.876

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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