PUBCHEM-ZINC05761057

MMsINC code: MMs03374289

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N1CCCC1C=O
• InChI: InChI=1/C18H24N2O4/c1-13(2)16(17(22)20-10-6-9-15(20)11-21)19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15-16H,6,9-10,12H2,1-2H3,(H,19,23)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=70.2058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.4 g/mol
• logS: -2.99009
• SlogP: 2.3937
• Reactive groups: 1

Topological Properties

• Globularity: 0.0799693
• Sterimol/B1: 2.45382
• Sterimol/B2: 3.60738
• Sterimol/B3: 4.29767
• Sterimol/B4: 7.1061
• Sterimol/L: 17.6936

Surface and Volume Properties

• Accessible surface: 598.073
• Positive charged surface: 380.633
• Negative charged surface: 217.44
• Volume: 325
• Hydrophobic surface: 441.709
• Hydrophilic surface: 156.364

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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