PUBCHEM-ZINC06036909

MMsINC code: MMs03506868

• 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)=-2.30529 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: 0.325953
• Sterimol/B1: 2.55464
• Sterimol/B2: 3.02631
• Sterimol/B3: 3.42165
• Sterimol/B4: 4.69636
• Sterimol/L: 8.52276

Surface and Volume Properties

• Accessible surface: 278.04
• Positive charged surface: 160.463
• Negative charged surface: 117.578
• Volume: 110.25
• Hydrophobic surface: 137.645
• Hydrophilic surface: 140.395

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