NCID-ZINC01708798

MMsINC code: MMs02336566

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])C1CC2C(C1)C2
• InChI: InChI=1/C7H10O2/c8-7(9)6-2-4-1-5(4)3-6/h4-6H,1-3H2,(H,8,9)/p-1/t4-,5+,6-

Potential Energy
Epot(MMFF94)=24.995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.59931
• SlogP: -0.2176
• Reactive groups: 0

Topological Properties

• Globularity: 0.235466
• Sterimol/B1: 2.50507
• Sterimol/B2: 3.3068
• Sterimol/B3: 3.54401
• Sterimol/B4: 3.54538
• Sterimol/L: 9.35318

Surface and Volume Properties

• Accessible surface: 294.146
• Positive charged surface: 183.249
• Negative charged surface: 110.897
• Volume: 122.875
• Hydrophobic surface: 187.541
• Hydrophilic surface: 106.605

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