PUBCHEM-ZINC05133395

MMsINC code: MMs03208317

• Type: Ionized
• Formula: C₅H₅ClNO₃-
• SMILES: ClN1C(CCC1=O)C(=O)[O-]
• InChI: InChI=1/C5H6ClNO3/c6-7-3(5(9)10)1-2-4(7)8/h3H,1-2H2,(H,9,10)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=20.7888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.552 g/mol
• logS: -1.02314
• SlogP: -1.1189
• Reactive groups: 0

Topological Properties

• Globularity: 0.344628
• Sterimol/B1: 2.48416
• Sterimol/B2: 2.53146
• Sterimol/B3: 4.18437
• Sterimol/B4: 5.90788
• Sterimol/L: 8.73384

Surface and Volume Properties

• Accessible surface: 301.159
• Positive charged surface: 115.812
• Negative charged surface: 185.347
• Volume: 125.5
• Hydrophobic surface: 175.191
• Hydrophilic surface: 125.968

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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