PUBCHEM-ZINC05748855

MMsINC code: MMs03369732

• Type: Neutral
• Formula: C₁₈H₂₂O₃
• SMILES: OC1CC2(C(C3C1c1c(cc(O)cc1)CC3)CCC2=O)C
• InChI: InChI=1/C18H22O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=116.158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.371 g/mol
• logS: -2.76792
• SlogP: 2.78817
• Reactive groups: 0

Topological Properties

• Globularity: 0.106096
• Sterimol/B1: 2.01551
• Sterimol/B2: 3.49512
• Sterimol/B3: 4.78851
• Sterimol/B4: 5.33266
• Sterimol/L: 14.1077

Surface and Volume Properties

• Accessible surface: 473.336
• Positive charged surface: 321.36
• Negative charged surface: 151.976
• Volume: 278
• Hydrophobic surface: 342.897
• Hydrophilic surface: 130.439

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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