CHEMBRIDGE-ZINC02983152

MMsINC code: MMs00744931

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C19H20N2O4/c1-13(19(24)25)20-18(23)16(12-14-8-4-2-5-9-14)21-17(22)15-10-6-3-7-11-15/h2-11,13,16H,12H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=89.3994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.379 g/mol
• logS: -3.856
• SlogP: 1.61697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738783
• Sterimol/B1: 2.11577
• Sterimol/B2: 4.49542
• Sterimol/B3: 4.5157
• Sterimol/B4: 7.58522
• Sterimol/L: 16.3224

Surface and Volume Properties

• Accessible surface: 586.001
• Positive charged surface: 340.801
• Negative charged surface: 245.2
• Volume: 326.125
• Hydrophobic surface: 421.673
• Hydrophilic surface: 164.328

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