NCID-ZINC04921468

MMsINC code: MMs02416448

• Type: Ionized
• Formula: C₈H₁₃O₂-
• SMILES: O=C([O-])C1CC1(CC)CC
• InChI: InChI=1/C8H14O2/c1-3-8(4-2)5-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/p-1/t6-/m1/s1

Potential Energy
Epot(MMFF94)=18.7591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.19 g/mol
• logS: -2.21657
• SlogP: 0.5626
• Reactive groups: 0

Topological Properties

• Globularity: 0.431197
• Sterimol/B1: 2.35626
• Sterimol/B2: 3.841
• Sterimol/B3: 3.84138
• Sterimol/B4: 5.86345
• Sterimol/L: 9.36012

Surface and Volume Properties

• Accessible surface: 332.312
• Positive charged surface: 200.429
• Negative charged surface: 131.883
• Volume: 150.625
• Hydrophobic surface: 193.63
• Hydrophilic surface: 138.682

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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