PUBCHEM-ZINC00930862

MMsINC code: MMs02743523

• Type: Neutral
• Formula: C₃₁H₃₅N₃O₆
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1)Cc1cccnc1)cccc2
• InChI: InChI=1/C31H35N3O6/c1-37-24-15-14-22(17-27(24)38-2)29(30(35)33-23-10-4-3-5-11-23)34(19-21-9-8-16-32-18-21)31(36)28-20-39-25-12-6-7-13-26(25)40-28/h6-9,12-18,23,28-29H,3-5,10-11,19-20H2,1-2H3,(H,33,35)/t28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=228.27 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.636 g/mol
• logS: -5.72319
• SlogP: 4.8195
• Reactive groups: 0

Topological Properties

• Globularity: 0.220681
• Sterimol/B1: 2.56088
• Sterimol/B2: 5.5392
• Sterimol/B3: 7.02505
• Sterimol/B4: 12.0524
• Sterimol/L: 19.3487

Surface and Volume Properties

• Accessible surface: 844.181
• Positive charged surface: 630.806
• Negative charged surface: 213.375
• Volume: 517
• Hydrophobic surface: 752.661
• Hydrophilic surface: 91.52

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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