PUBCHEM-ZINC06091081

MMsINC code: MMs03537050

• Type: Ionized
• Formula: C₇H₄ClO₄-
• SMILES: Clc1cc(C(=O)[O-])c(O)cc1O
• InChI: InChI=1/C7H5ClO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=4.1444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.558 g/mol
• logS: -1.62512
• SlogP: 0.1147
• Reactive groups: 0

Topological Properties

• Globularity: 9.3103e-09
• Sterimol/B1: 2.09723
• Sterimol/B2: 2.09735
• Sterimol/B3: 2.82497
• Sterimol/B4: 5.27716
• Sterimol/L: 9.90217

Surface and Volume Properties

• Accessible surface: 319.05
• Positive charged surface: 112.388
• Negative charged surface: 206.662
• Volume: 140.125
• Hydrophobic surface: 163.504
• Hydrophilic surface: 155.546

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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