PUBCHEM-ZINC01532776

MMsINC code: MMs02813721

• Type: Ionized
• Formula: C₆H₉O₃-
• SMILES: O=C(CCCC)C(=O)[O-]
• InChI: InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=29.1866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.135 g/mol
• logS: -1.41775
• SlogP: -0.5044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595916
• Sterimol/B1: 2.37596
• Sterimol/B2: 2.37612
• Sterimol/B3: 3.28894
• Sterimol/B4: 3.3908
• Sterimol/L: 11.5667

Surface and Volume Properties

• Accessible surface: 317.993
• Positive charged surface: 189.927
• Negative charged surface: 128.066
• Volume: 124.75
• Hydrophobic surface: 163.8
• Hydrophilic surface: 154.193

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