NCID-ZINC01692089

MMsINC code: MMs02323893

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: OC1(CCCC1)C(=O)[O-]
• InChI: InChI=1/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=31.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.60021
• SlogP: -0.9586
• Reactive groups: 0

Topological Properties

• Globularity: 0.360262
• Sterimol/B1: 2.90078
• Sterimol/B2: 3.18904
• Sterimol/B3: 3.85113
• Sterimol/B4: 4.27029
• Sterimol/L: 8.62023

Surface and Volume Properties

• Accessible surface: 286.84
• Positive charged surface: 173.385
• Negative charged surface: 113.455
• Volume: 120.25
• Hydrophobic surface: 176.605
• Hydrophilic surface: 110.235

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1