PUBCHEM-ZINC06021105

MMsINC code: MMs03496337

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OC(C(C(=O)[O-])C)C
• InChI: InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t3-,4+/m0/s1

Potential Energy
Epot(MMFF94)=6.67975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.05519
• SlogP: -1.2468
• Reactive groups: 0

Topological Properties

• Globularity: 0.232053
• Sterimol/B1: 2.88982
• Sterimol/B2: 3.15282
• Sterimol/B3: 3.30259
• Sterimol/B4: 4.80568
• Sterimol/L: 8.51779

Surface and Volume Properties

• Accessible surface: 281.426
• Positive charged surface: 158.85
• Negative charged surface: 122.576
• Volume: 113.625
• Hydrophobic surface: 129.487
• Hydrophilic surface: 151.939

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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