ACROSORGANICS-ZINC00388161

MMsINC code: MMs00006877

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])CC1CCCC1
• InChI: InChI=1/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=11.8286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 127.163 g/mol
• logS: -2.0148
• SlogP: 0.3166
• Reactive groups: 0

Topological Properties

• Globularity: 0.170222
• Sterimol/B1: 2.48865
• Sterimol/B2: 2.81147
• Sterimol/B3: 3.08814
• Sterimol/B4: 4.59047
• Sterimol/L: 10.0201

Surface and Volume Properties

• Accessible surface: 308.296
• Positive charged surface: 205.171
• Negative charged surface: 103.125
• Volume: 131.375
• Hydrophobic surface: 216.291
• Hydrophilic surface: 92.005

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