NCID-ZINC04975458

MMsINC code: MMs02423237

• Type: Ionized
• Formula: C₅H₉O₃-
• SMILES: OC(CC(=O)[O-])CC
• InChI: InChI=1/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-8.2877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.124 g/mol
• logS: -0.05519
• SlogP: -1.1027
• Reactive groups: 0

Topological Properties

• Globularity: 0.116926
• Sterimol/B1: 2.55813
• Sterimol/B2: 2.93826
• Sterimol/B3: 2.98148
• Sterimol/B4: 3.30451
• Sterimol/L: 10.1878

Surface and Volume Properties

• Accessible surface: 289.103
• Positive charged surface: 175.164
• Negative charged surface: 113.94
• Volume: 112.5
• Hydrophobic surface: 144.753
• Hydrophilic surface: 144.35

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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