PUBCHEM-ZINC00322175

MMsINC code: MMs02653695

• Type: Neutral
• Formula: C₁₉H₂₆O₂
• SMILES: OC(=O)C1(C2C(CCC1)c1c(cc(cc1)C(C)C)CC2)C
• InChI: InChI=1/C19H26O2/c1-12(2)13-6-8-15-14(11-13)7-9-17-16(15)5-4-10-19(17,3)18(20)21/h6,8,11-12,16-17H,4-5,7,9-10H2,1-3H3,(H,20,21)/t16-,17+,19-/m1/s1

Potential Energy
Epot(MMFF94)=67.3419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.415 g/mol
• logS: -5.53629
• SlogP: 4.73077
• Reactive groups: 0

Topological Properties

• Globularity: 0.107969
• Sterimol/B1: 2.47486
• Sterimol/B2: 3.64003
• Sterimol/B3: 4.92313
• Sterimol/B4: 4.97973
• Sterimol/L: 14.5182

Surface and Volume Properties

• Accessible surface: 517.486
• Positive charged surface: 358.915
• Negative charged surface: 158.571
• Volume: 299.125
• Hydrophobic surface: 387.816
• Hydrophilic surface: 129.67

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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