PUBCHEM-ZINC04650974

MMsINC code: MMs03146267

• Type: Neutral
• Formula: C₁₉H₂₃NO₃
• SMILES: OC(=O)C1C2CC(CC2)C1C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C19H23NO3/c21-18(16-12-8-9-13(10-12)17(16)19(22)23)20-15-7-3-5-11-4-1-2-6-14(11)15/h1-2,4,6,12-13,15-17H,3,5,7-10H2,(H,20,21)(H,22,23)/t12-,13+,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=66.0296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.397 g/mol
• logS: -3.93667
• SlogP: 3.02257
• Reactive groups: 0

Topological Properties

• Globularity: 0.144918
• Sterimol/B1: 2.45864
• Sterimol/B2: 4.55923
• Sterimol/B3: 4.60193
• Sterimol/B4: 7.39746
• Sterimol/L: 14.0232

Surface and Volume Properties

• Accessible surface: 534.062
• Positive charged surface: 351.974
• Negative charged surface: 182.087
• Volume: 306.375
• Hydrophobic surface: 429.719
• Hydrophilic surface: 104.343

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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