NCID-ZINC02540005

MMsINC code: MMs02380261

• Type: Ionized
• Formula: C₆H₉O₂-
• SMILES: O=C([O-])C1CC1(C)C
• InChI: InChI=1/C6H10O2/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=21.0527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.136 g/mol
• logS: -1.18613
• SlogP: -0.2176
• Reactive groups: 0

Topological Properties

• Globularity: 0.39336
• Sterimol/B1: 2.02663
• Sterimol/B2: 3.0046
• Sterimol/B3: 3.79602
• Sterimol/B4: 4.8217
• Sterimol/L: 8.89392

Surface and Volume Properties

• Accessible surface: 286.069
• Positive charged surface: 163.142
• Negative charged surface: 122.928
• Volume: 116.75
• Hydrophobic surface: 183.169
• Hydrophilic surface: 102.9

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