PUBCHEM-ZINC02525474

MMsINC code: MMs02893521

• Type: Ionized
• Formula: C₇H₄ClO₃-
• SMILES: Clc1ccc(O)cc1C(=O)[O-]
• InChI: InChI=1/C7H5ClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=21.6783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.559 g/mol
• logS: -1.98707
• SlogP: 0.4091
• Reactive groups: 0

Topological Properties

• Globularity: 0.0273899
• Sterimol/B1: 2.61408
• Sterimol/B2: 2.65525
• Sterimol/B3: 3.62355
• Sterimol/B4: 4.4269
• Sterimol/L: 9.27251

Surface and Volume Properties

• Accessible surface: 316.181
• Positive charged surface: 112.954
• Negative charged surface: 203.227
• Volume: 137
• Hydrophobic surface: 184.792
• Hydrophilic surface: 131.389

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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