PUBCHEM-ZINC00397905

MMsINC code: MMs02674413

• 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/h2,5-6,9,11-12H,3-4,7-8H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=47.4834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 261.321 g/mol
• logS: -2.83906
• SlogP: 2.82452
• Reactive groups: 0

Topological Properties

• Globularity: 0.113497
• Sterimol/B1: 2.39172
• Sterimol/B2: 2.3956
• Sterimol/B3: 4.68669
• Sterimol/B4: 6.82057
• Sterimol/L: 13.93

Surface and Volume Properties

• Accessible surface: 487.803
• Positive charged surface: 320.452
• Negative charged surface: 167.35
• Volume: 257.25
• Hydrophobic surface: 395.922
• Hydrophilic surface: 91.881

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