PUBCHEM-ZINC06036974

MMsINC code: MMs03506949

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=6.6798 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: 0.232109
• Sterimol/B1: 2.88877
• Sterimol/B2: 3.15306
• Sterimol/B3: 3.30374
• Sterimol/B4: 4.80595
• Sterimol/L: 8.5187

Surface and Volume Properties

• Accessible surface: 279.239
• Positive charged surface: 160.072
• Negative charged surface: 119.167
• Volume: 113.625
• Hydrophobic surface: 130.273
• Hydrophilic surface: 148.966

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