ASINEX-ZINC00369077

MMsINC code: MMs00125303

• Type: Ionized
• Formula: C₇H₁₁O₃-
• SMILES: O=C(C(CC(=O)[O-])(C)C)C
• InChI: InChI=1/C7H12O3/c1-5(8)7(2,3)4-6(9)10/h4H2,1-3H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=20.5324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.162 g/mol
• logS: -0.35292
• SlogP: -0.2584
• Reactive groups: 0

Topological Properties

• Globularity: 0.336891
• Sterimol/B1: 3.10085
• Sterimol/B2: 3.45115
• Sterimol/B3: 3.68147
• Sterimol/B4: 3.85288
• Sterimol/L: 10.1589

Surface and Volume Properties

• Accessible surface: 318.73
• Positive charged surface: 173.653
• Negative charged surface: 145.077
• Volume: 143.375
• Hydrophobic surface: 171.867
• Hydrophilic surface: 146.863

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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