NCID-ZINC01709948

MMsINC code: MMs02337233

• Type: Ionized
• Formula: C₇H₉O₃-
• SMILES: O=C1CC(CC1)CC(=O)[O-]
• InChI: InChI=1/C7H10O3/c8-6-2-1-5(3-6)4-7(9)10/h5H,1-4H2,(H,9,10)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=9.67484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.146 g/mol
• logS: -0.25088
• SlogP: -0.5044
• Reactive groups: 0

Topological Properties

• Globularity: 0.154596
• Sterimol/B1: 2.40136
• Sterimol/B2: 2.74146
• Sterimol/B3: 2.98858
• Sterimol/B4: 4.83159
• Sterimol/L: 10.1249

Surface and Volume Properties

• Accessible surface: 311.305
• Positive charged surface: 180.434
• Negative charged surface: 130.871
• Volume: 131.125
• Hydrophobic surface: 171.743
• Hydrophilic surface: 139.562

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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