PUBCHEM-ZINC01845035

MMsINC code: MMs02823539

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C1CC(C1)CC
• InChI: InChI=1/C7H12O2/c1-2-5-3-6(4-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/t5-,6+

Potential Energy
Epot(MMFF94)=12.7723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.70135
• SlogP: 0.1725
• Reactive groups: 0

Topological Properties

• Globularity: 0.149564
• Sterimol/B1: 2.88235
• Sterimol/B2: 2.96566
• Sterimol/B3: 3.08437
• Sterimol/B4: 3.91509
• Sterimol/L: 10.561

Surface and Volume Properties

• Accessible surface: 317.79
• Positive charged surface: 107.21
• Negative charged surface: 97.5444
• Volume: 133.625
• Hydrophobic surface: 209.247
• Hydrophilic surface: 108.543

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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