NCID-ZINC05957248

MMsINC code: MMs02513750

• Type: Neutral
• Formula: C₃₃H₃₈N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)C(OC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C33H38N2O7/c1-23(30(37)40-22-26-18-12-7-13-19-26)41-31(38)28(21-25-16-10-6-11-17-25)34-29(36)27(20-24-14-8-5-9-15-24)35-32(39)42-33(2,3)4/h5-19,23,27-28H,20-22H2,1-4H3,(H,34,36)(H,35,39)/t23-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=151.912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.674 g/mol
• logS: -7.56432
• SlogP: 4.79134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779695
• Sterimol/B1: 2.9177
• Sterimol/B2: 5.79207
• Sterimol/B3: 6.77541
• Sterimol/B4: 7.29507
• Sterimol/L: 23.8387

Surface and Volume Properties

• Accessible surface: 913.994
• Positive charged surface: 568.822
• Negative charged surface: 345.172
• Volume: 558.125
• Hydrophobic surface: 736.594
• Hydrophilic surface: 177.4

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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