PUBCHEM-ZINC03650169

MMsINC code: MMs03033748

• Type: Ionized
• Formula: C₇H₉O₂-
• SMILES: O=C([O-])CC1CC12CC2
• InChI: InChI=1/C7H10O2/c8-6(9)3-5-4-7(5)1-2-7/h5H,1-4H2,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=29.2045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.147 g/mol
• logS: -1.91276
• SlogP: -0.0735
• Reactive groups: 0

Topological Properties

• Globularity: 0.218268
• Sterimol/B1: 2.43035
• Sterimol/B2: 3.31601
• Sterimol/B3: 3.66937
• Sterimol/B4: 3.82297
• Sterimol/L: 9.73839

Surface and Volume Properties

• Accessible surface: 315.293
• Positive charged surface: 182.855
• Negative charged surface: 132.437
• Volume: 128.125
• Hydrophobic surface: 170.437
• Hydrophilic surface: 144.856

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