NCID-ZINC05839169

MMsINC code: MMs02505226

• Type: Neutral
• Formula: C₁₆H₁₇NO₂
• SMILES: OC(=O)C1C2C(CCC2)c2c([nH]c3c2cccc3)C1
• InChI: InChI=1/C16H17NO2/c18-16(19)12-8-14-15(10-6-3-5-9(10)12)11-4-1-2-7-13(11)17-14/h1-2,4,7,9-10,12,17H,3,5-6,8H2,(H,18,19)/t9-,10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=44.3051 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 255.317 g/mol
• logS: -3.44431
• SlogP: 3.30847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512772
• Sterimol/B1: 2.87017
• Sterimol/B2: 2.94946
• Sterimol/B3: 3.90114
• Sterimol/B4: 5.31806
• Sterimol/L: 13.467

Surface and Volume Properties

• Accessible surface: 457.537
• Positive charged surface: 304.096
• Negative charged surface: 148.446
• Volume: 246.5
• Hydrophobic surface: 348.699
• Hydrophilic surface: 108.838

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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