CHEMBRIDGE-ZINC02963245

MMsINC code: MMs00743747

• Type: Neutral
• Formula: C₁₁H₂₀O₃
• SMILES: O(C(C(=O)CC(=O)C(C)(C)C)(C)C)C
• InChI: InChI=1/C11H20O3/c1-10(2,3)8(12)7-9(13)11(4,5)14-6/h7H2,1-6H3

Potential Energy
Epot(MMFF94)=60.6993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.278 g/mol
• logS: -1.54489
• SlogP: 1.9858
• Reactive groups: 1

Topological Properties

• Globularity: 0.131376
• Sterimol/B1: 2.80945
• Sterimol/B2: 3.31987
• Sterimol/B3: 3.8502
• Sterimol/B4: 5.0278
• Sterimol/L: 12.3277

Surface and Volume Properties

• Accessible surface: 433.155
• Positive charged surface: 308.092
• Negative charged surface: 125.063
• Volume: 214.625
• Hydrophobic surface: 301.805
• Hydrophilic surface: 131.35

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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