PUBCHEM-ZINC06067460

MMsINC code: MMs03520410

• Type: Neutral
• Formula: C₁₉H₂₄O₃
• SMILES: OC1CC2C(C3CCC(=O)C13C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h7-9,13-15,17,22H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=112.9 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.398 g/mol
• logS: -3.74918
• SlogP: 2.8342
• Reactive groups: 1

Topological Properties

• Globularity: 0.163279
• Sterimol/B1: 2.01541
• Sterimol/B2: 4.58044
• Sterimol/B3: 5.05504
• Sterimol/B4: 5.11906
• Sterimol/L: 13.759

Surface and Volume Properties

• Accessible surface: 483.713
• Positive charged surface: 306.864
• Negative charged surface: 176.849
• Volume: 289.625
• Hydrophobic surface: 323.313
• Hydrophilic surface: 160.4

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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