NCID-ZINC01687976

MMsINC code: MMs02320598

• Type: Ionized
• Formula: C₇H₁₁O₄-
• SMILES: O(C(=O)CCC(=O)[O-])CCC
• InChI: InChI=1/C7H12O4/c1-2-5-11-7(10)4-3-6(8)9/h2-5H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-1.35566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.161 g/mol
• logS: -0.54782
• SlogP: -0.5303
• Reactive groups: 1

Topological Properties

• Globularity: 0.0353182
• Sterimol/B1: 2.37974
• Sterimol/B2: 2.38103
• Sterimol/B3: 3.41533
• Sterimol/B4: 3.51014
• Sterimol/L: 13.7957

Surface and Volume Properties

• Accessible surface: 367.822
• Positive charged surface: 235.152
• Negative charged surface: 132.671
• Volume: 151.875
• Hydrophobic surface: 211.806
• Hydrophilic surface: 156.016

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