NCID-ZINC01769321

MMsINC code: MMs02370798

• Type: Ionized
• Formula: C₅H₆ClO₃-
• SMILES: ClCC(=O)CCC(=O)[O-]
• InChI: InChI=1/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=8.86561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.553 g/mol
• logS: -0.7073
• SlogP: -0.6756
• Reactive groups: 1

Topological Properties

• Globularity: 0.0686407
• Sterimol/B1: 2.37952
• Sterimol/B2: 2.38208
• Sterimol/B3: 3.07055
• Sterimol/B4: 3.81186
• Sterimol/L: 11.4581

Surface and Volume Properties

• Accessible surface: 310.344
• Positive charged surface: 137.562
• Negative charged surface: 172.782
• Volume: 122.625
• Hydrophobic surface: 107.811
• Hydrophilic surface: 202.533

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