PUBCHEM-ZINC04214707

MMsINC code: MMs03102018

• Type: Ionized
• Formula: C₆H₉O₄-
• SMILES: O(C(=O)C)CCCC(=O)[O-]
• InChI: InChI=1/C6H10O4/c1-5(7)10-4-2-3-6(8)9/h2-4H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=2.32763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.134 g/mol
• logS: -0.34605
• SlogP: -0.9204
• Reactive groups: 0

Topological Properties

• Globularity: 0.043915
• Sterimol/B1: 2.38206
• Sterimol/B2: 2.38513
• Sterimol/B3: 3.07655
• Sterimol/B4: 3.90223
• Sterimol/L: 12.6016

Surface and Volume Properties

• Accessible surface: 342.529
• Positive charged surface: 204.267
• Negative charged surface: 138.262
• Volume: 134.75
• Hydrophobic surface: 195.076
• Hydrophilic surface: 147.453

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