NCID-ZINC06041898

MMsINC code: MMs02520058

• Type: Neutral
• Formula: C₃₆H₃₂N₂O₇
• SMILES: O(C)c1ccc(cc1)C(C(C(CC(=O)c1ccccc1)c1ccc(OC)cc1)C(=O)c1ccccc1)C1C(=O)NC(=O)NC1=O
• InChI: InChI=1/C36H32N2O7/c1-44-26-17-13-22(14-18-26)28(21-29(39)23-9-5-3-6-10-23)31(33(40)25-11-7-4-8-12-25)30(24-15-19-27(45-2)20-16-24)32-34(41)37-36(43)38-35(32)42/h3-20,28,30-32H,21H2,1-2H3,(H2,37,38,41,42,43)/t28-,30+,31-/m0/s1

Potential Energy
Epot(MMFF94)=172.495 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.659 g/mol
• logS: -7.62979
• SlogP: 5.3255
• Reactive groups: 0

Topological Properties

• Globularity: 0.385742
• Sterimol/B1: 2.48183
• Sterimol/B2: 5.9052
• Sterimol/B3: 6.24542
• Sterimol/B4: 12.1276
• Sterimol/L: 16.8289

Surface and Volume Properties

• Accessible surface: 866.696
• Positive charged surface: 544.865
• Negative charged surface: 321.831
• Volume: 558.375
• Hydrophobic surface: 677.393
• Hydrophilic surface: 189.303

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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