NCID-ZINC01719135

MMsINC code: MMs02344332

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])C1C2C1CCC2
• InChI: InChI=1/C7H10O2/c8-7(9)6-4-2-1-3-5(4)6/h4-6H,1-3H2,(H,8,9)/p-1/t4-,5+,6-

Potential Energy
Epot(MMFF94)=27.9325 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: 0.468359
• Sterimol/B1: 2.74155
• Sterimol/B2: 3.55828
• Sterimol/B3: 3.55882
• Sterimol/B4: 3.69607
• Sterimol/L: 8.09417

Surface and Volume Properties

• Accessible surface: 291.403
• Positive charged surface: 180.934
• Negative charged surface: 110.468
• Volume: 121.125
• Hydrophobic surface: 206.348
• Hydrophilic surface: 85.055

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