PUBCHEM-ZINC00704227

MMsINC code: MMs02731478

• Type: Neutral
• Formula: C₂₇H₂₂ClNO₅
• SMILES: Clc1ccc(cc1)C1N(CC(CC(O)=O)c2ccccc2)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C27H22ClNO5/c28-21-13-11-18(12-14-21)24-23(25(32)19-9-5-2-6-10-19)26(33)27(34)29(24)16-20(15-22(30)31)17-7-3-1-4-8-17/h1-14,20,23-24H,15-16H2,(H,30,31)/t20-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=97.0156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.928 g/mol
• logS: -6.07692
• SlogP: 4.6455
• Reactive groups: 0

Topological Properties

• Globularity: 0.12648
• Sterimol/B1: 4.40129
• Sterimol/B2: 4.95278
• Sterimol/B3: 5.25959
• Sterimol/B4: 8.49348
• Sterimol/L: 18.6621

Surface and Volume Properties

• Accessible surface: 729.962
• Positive charged surface: 343.108
• Negative charged surface: 386.853
• Volume: 434.25
• Hydrophobic surface: 560.437
• Hydrophilic surface: 169.525

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0