PUBCHEM-ZINC06973480

MMsINC code: MMs03907760

• Type: Neutral
• Formula: C₃₄H₄₀N₂O₈
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)Cc1ccc(OC)cc1)cccc2
• InChI: InChI=1/C34H40N2O8/c1-39-25-16-14-22(15-17-25)20-36(34(38)30-21-43-26-12-8-9-13-27(26)44-30)31(33(37)35-24-10-6-5-7-11-24)23-18-28(40-2)32(42-4)29(19-23)41-3/h8-9,12-19,24,30-31H,5-7,10-11,20-21H2,1-4H3,(H,35,37)/t30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=271.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.7 g/mol
• logS: -7.08209
• SlogP: 5.4417
• Reactive groups: 0

Topological Properties

• Globularity: 0.27325
• Sterimol/B1: 2.26773
• Sterimol/B2: 2.51144
• Sterimol/B3: 8.71452
• Sterimol/B4: 11.6132
• Sterimol/L: 19.7992

Surface and Volume Properties

• Accessible surface: 866.962
• Positive charged surface: 654.202
• Negative charged surface: 212.76
• Volume: 571.625
• Hydrophobic surface: 783.576
• Hydrophilic surface: 83.386

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• 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