PUBCHEM-ZINC06068022

MMsINC code: MMs03520986

• 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)=111.075 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: 0.0993263
• Sterimol/B1: 1.97774
• Sterimol/B2: 4.35174
• Sterimol/B3: 4.82934
• Sterimol/B4: 5.19694
• Sterimol/L: 14.0873

Surface and Volume Properties

• Accessible surface: 475.468
• Positive charged surface: 320.104
• Negative charged surface: 155.364
• Volume: 275.75
• Hydrophobic surface: 336.134
• Hydrophilic surface: 139.334

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