PUBCHEM-ZINC06185564

MMsINC code: MMs03586584

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C1CCCCC1
• InChI: InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=9.1558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -1.70135
• SlogP: 0.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.213682
• Sterimol/B1: 2.57999
• Sterimol/B2: 3.23008
• Sterimol/B3: 3.61638
• Sterimol/B4: 3.74028
• Sterimol/L: 9.39721

Surface and Volume Properties

• Accessible surface: 303.707
• Positive charged surface: 208.37
• Negative charged surface: 95.3364
• Volume: 130.125
• Hydrophobic surface: 219.847
• Hydrophilic surface: 83.86

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