PUBCHEM-ZINC01530346

MMsINC code: MMs02813302

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C([O-])CCCCC=O
• InChI: InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=4.21222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -0.04676
• SlogP: -0.5044
• Reactive groups: 1

Topological Properties

• Globularity: 0.0739867
• Sterimol/B1: 2.366
• Sterimol/B2: 2.46177
• Sterimol/B3: 2.56315
• Sterimol/B4: 3.64285
• Sterimol/L: 11.8789

Surface and Volume Properties

• Accessible surface: 316.413
• Positive charged surface: 190.915
• Negative charged surface: 125.499
• Volume: 126.125
• Hydrophobic surface: 154.573
• Hydrophilic surface: 161.84

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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