CHEMBRIDGE-ZINC04195997

MMsINC code: MMs00765771

• Type: Neutral
• Formula: C₁₈H₂₃NO₂
• SMILES: O=C1C2CC(CC1CCC2)C(=O)NC(C)c1ccccc1
• InChI: InChI=1/C18H23NO2/c1-12(13-6-3-2-4-7-13)19-18(21)16-10-14-8-5-9-15(11-16)17(14)20/h2-4,6-7,12,14-16H,5,8-11H2,1H3,(H,19,21)/t12-,14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=56.8978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 285.387 g/mol
• logS: -3.07899
• SlogP: 3.3547
• Reactive groups: 0

Topological Properties

• Globularity: 0.107818
• Sterimol/B1: 2.23744
• Sterimol/B2: 2.43185
• Sterimol/B3: 5.54582
• Sterimol/B4: 6.37821
• Sterimol/L: 14.739

Surface and Volume Properties

• Accessible surface: 531.731
• Positive charged surface: 344.654
• Negative charged surface: 187.077
• Volume: 291
• Hydrophobic surface: 446.76
• Hydrophilic surface: 84.971

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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