NCID-ZINC05031333

MMsINC code: MMs02430842

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=9.6744 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: 0.15466
• Sterimol/B1: 2.40163
• Sterimol/B2: 2.74118
• Sterimol/B3: 2.98987
• Sterimol/B4: 4.83169
• Sterimol/L: 10.124

Surface and Volume Properties

• Accessible surface: 309.004
• Positive charged surface: 178.237
• Negative charged surface: 130.767
• Volume: 131.125
• Hydrophobic surface: 171.023
• Hydrophilic surface: 137.981

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