ACROSORGANICS-ZINC00152993

MMsINC code: MMs00004693

• Type: Ionized
• Formula: C₅H₇O₄-
• SMILES: O(C(=O)CCC(=O)[O-])C
• InChI: InChI=1/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=1.21861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.107 g/mol
• logS: -0.01884
• SlogP: -1.3105
• Reactive groups: 1

Topological Properties

• Globularity: 0.0499454
• Sterimol/B1: 2.38452
• Sterimol/B2: 2.38726
• Sterimol/B3: 3.21713
• Sterimol/B4: 3.29517
• Sterimol/L: 11.2064

Surface and Volume Properties

• Accessible surface: 306.232
• Positive charged surface: 196.353
• Negative charged surface: 109.879
• Volume: 115.125
• Hydrophobic surface: 163.423
• Hydrophilic surface: 142.809

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