CHEMBRIDGE-ZINC04856950

MMsINC code: MMs00803827

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₄
• SMILES: O1CCCC1CNC(=O)C(=O)Nc1cc(ccc1)C(=O)C
• InChI: InChI=1/C15H18N2O4/c1-10(18)11-4-2-5-12(8-11)17-15(20)14(19)16-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,19)(H,17,20)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=79.2987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 290.319 g/mol
• logS: -2.76683
• SlogP: 1.1229
• Reactive groups: 0

Topological Properties

• Globularity: 0.0181612
• Sterimol/B1: 2.57123
• Sterimol/B2: 3.05569
• Sterimol/B3: 3.13269
• Sterimol/B4: 7.13926
• Sterimol/L: 17.1207

Surface and Volume Properties

• Accessible surface: 553.122
• Positive charged surface: 365.557
• Negative charged surface: 187.565
• Volume: 275.375
• Hydrophobic surface: 405.873
• Hydrophilic surface: 147.249

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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