NCID-ZINC01602499

MMsINC code: MMs02255342

• Type: Ionized
• Formula: C₇H₁₁O₂-
• SMILES: O=C([O-])C1CCCC1C
• InChI: InChI=1/C7H12O2/c1-5-3-2-4-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=17.0336 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: 0.289492
• Sterimol/B1: 2.49149
• Sterimol/B2: 3.46193
• Sterimol/B3: 3.72365
• Sterimol/B4: 4.60257
• Sterimol/L: 8.15552

Surface and Volume Properties

• Accessible surface: 303.894
• Positive charged surface: 201.267
• Negative charged surface: 102.627
• Volume: 131.25
• Hydrophobic surface: 204.841
• Hydrophilic surface: 99.053

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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