PUBCHEM-ZINC05225567

MMsINC code: MMs03225522

• Type: Neutral
• Formula: C₃₄H₃₂N₂O₉
• SMILES: O1C(COC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C34H32N2O9/c1-19-5-11-23(12-6-19)31(38)42-18-26-27(44-32(39)24-13-7-20(2)8-14-24)28(45-33(40)25-15-9-21(3)10-16-25)30(43-26)36-17-22(4)29(37)35-34(36)41/h5-17,26-28,30H,18H2,1-4H3,(H,35,37,41)/t26-,27+,28-,30+/m0/s1

Potential Energy
Epot(MMFF94)=146.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.635 g/mol
• logS: -8.44619
• SlogP: 4.40036
• Reactive groups: 0

Topological Properties

• Globularity: 0.0766252
• Sterimol/B1: 2.29134
• Sterimol/B2: 4.32804
• Sterimol/B3: 4.81466
• Sterimol/B4: 14.6581
• Sterimol/L: 22.0185

Surface and Volume Properties

• Accessible surface: 949.573
• Positive charged surface: 529.704
• Negative charged surface: 419.87
• Volume: 563.625
• Hydrophobic surface: 741.606
• Hydrophilic surface: 207.967

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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