PUBCHEM-ZINC02581982

MMsINC code: MMs02904115

• Type: Ionized
• Formula: C₈H₆ClO₃-
• SMILES: Clc1cccc(OC)c1C(=O)[O-]
• InChI: InChI=1/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=36.3881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 185.586 g/mol
• logS: -2.3994
• SlogP: 0.7121
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556025
• Sterimol/B1: 2.94524
• Sterimol/B2: 2.94698
• Sterimol/B3: 4.54973
• Sterimol/B4: 4.68618
• Sterimol/L: 10.6623

Surface and Volume Properties

• Accessible surface: 351.605
• Positive charged surface: 161.275
• Negative charged surface: 190.331
• Volume: 159
• Hydrophobic surface: 268.443
• Hydrophilic surface: 83.162

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