CHEMDIV-ZINC00261259

MMsINC code: MMs00847480

• Type: Neutral
• Formula: C₁₅H₁₉NO₃
• SMILES: OC(=O)c1ccccc1C(=O)NC1CCCCC1C
• InChI: InChI=1/C15H19NO3/c1-10-6-2-5-9-13(10)16-14(17)11-7-3-4-8-12(11)15(18)19/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H,16,17)(H,18,19)/t10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=46.2042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.321 g/mol
• logS: -3.17332
• SlogP: 2.6933
• Reactive groups: 0

Topological Properties

• Globularity: 0.124574
• Sterimol/B1: 2.35993
• Sterimol/B2: 3.32749
• Sterimol/B3: 5.28992
• Sterimol/B4: 6.06145
• Sterimol/L: 14.224

Surface and Volume Properties

• Accessible surface: 484.163
• Positive charged surface: 323.859
• Negative charged surface: 160.305
• Volume: 257.5
• Hydrophobic surface: 361.519
• Hydrophilic surface: 122.644

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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