PUBCHEM-ZINC06906261

MMsINC code: MMs03896763

• Type: Neutral
• Formula: C₃₂H₄₃N₃O₈
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)CCN1CCOCC1)cccc2
• InChI: InChI=1/C32H43N3O8/c1-38-26-19-22(20-27(39-2)30(26)40-3)29(31(36)33-23-9-5-4-6-10-23)35(14-13-34-15-17-41-18-16-34)32(37)28-21-42-24-11-7-8-12-25(24)43-28/h7-8,11-12,19-20,23,28-29H,4-6,9-10,13-18,21H2,1-3H3,(H,33,36)/t28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=210.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 597.709 g/mol
• logS: -5.45318
• SlogP: 3.2987
• Reactive groups: 0

Topological Properties

• Globularity: 0.283076
• Sterimol/B1: 4.0037
• Sterimol/B2: 4.97632
• Sterimol/B3: 8.97894
• Sterimol/B4: 9.55971
• Sterimol/L: 19.0306

Surface and Volume Properties

• Accessible surface: 901.427
• Positive charged surface: 700.179
• Negative charged surface: 201.248
• Volume: 570.375
• Hydrophobic surface: 800.827
• Hydrophilic surface: 100.6

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• 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