PUBCHEM-ZINC04650973

MMsINC code: MMs03146266

• 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)=123.608 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: 0.145441
• Sterimol/B1: 2.93307
• Sterimol/B2: 3.41266
• Sterimol/B3: 5.42556
• Sterimol/B4: 7.04484
• Sterimol/L: 13.8863

Surface and Volume Properties

• Accessible surface: 523.208
• Positive charged surface: 363
• Negative charged surface: 160.208
• Volume: 301.75
• Hydrophobic surface: 442.662
• Hydrophilic surface: 80.546

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