NCID-ZINC01720457

MMsINC code: MMs02345471

• Type: Ionized
• Formula: C₅H₇O₄-
• SMILES: O(C(=O)C(C(=O)[O-])C)C
• InChI: InChI=1/C5H8O4/c1-3(4(6)7)5(8)9-2/h3H,1-2H3,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-2.99219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.107 g/mol
• logS: -0.33869
• SlogP: -1.4546
• Reactive groups: 0

Topological Properties

• Globularity: 0.129416
• Sterimol/B1: 2.32843
• Sterimol/B2: 2.95813
• Sterimol/B3: 3.208
• Sterimol/B4: 5.46013
• Sterimol/L: 9.50574

Surface and Volume Properties

• Accessible surface: 302.155
• Positive charged surface: 183.59
• Negative charged surface: 118.564
• Volume: 116.125
• Hydrophobic surface: 162.819
• Hydrophilic surface: 139.336

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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