CHEMBRIDGE-ZINC02827593

MMsINC code: MMs00721433

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C)C
• InChI: InChI=1/C20H22N2O4/c1-13-8-10-15(11-9-13)12-17(19(24)21-14(2)20(25)26)22-18(23)16-6-4-3-5-7-16/h3-11,14,17H,12H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)/t14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=85.1627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.406 g/mol
• logS: -4.32992
• SlogP: 1.92539
• Reactive groups: 0

Topological Properties

• Globularity: 0.113789
• Sterimol/B1: 2.35238
• Sterimol/B2: 3.55203
• Sterimol/B3: 3.93061
• Sterimol/B4: 10.7864
• Sterimol/L: 15.3502

Surface and Volume Properties

• Accessible surface: 637.123
• Positive charged surface: 361.894
• Negative charged surface: 275.228
• Volume: 343.375
• Hydrophobic surface: 470.309
• Hydrophilic surface: 166.814

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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