NCID-ZINC04683315

MMsINC code: MMs02392950

• Type: Neutral
• Formula: C₁₈H₂₄O₃
• SMILES: OC1CCc2c3c(ccc2C1)C(CC)C(CC3)(C(O)=O)C
• InChI: InChI=1/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h4,6,12,16,19H,3,5,7-10H2,1-2H3,(H,20,21)/t12-,16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=92.0078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.387 g/mol
• logS: -3.32166
• SlogP: 3.06681
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733876
• Sterimol/B1: 2.90815
• Sterimol/B2: 3.3068
• Sterimol/B3: 3.51149
• Sterimol/B4: 5.97486
• Sterimol/L: 14.6246

Surface and Volume Properties

• Accessible surface: 491.393
• Positive charged surface: 338.216
• Negative charged surface: 153.177
• Volume: 286
• Hydrophobic surface: 341.015
• Hydrophilic surface: 150.378

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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