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FRINTON-ZINC02530713

MMsINC code: MMs01728019

Type: Ionized
Formula: C₇H₄ClO₃-

SMILES:

Clc1ccc(cc1O)C(=O)[O-]

InChI:

InChI=1/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0187 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: 1.68461e-08	Sterimol/B1: 2.0972	Sterimol/B2: 2.09774	Sterimol/B3: 2.84306
Sterimol/B4: 4.88523	Sterimol/L: 10.5606

Surface and Volume Properties
Accessible surface: 319.588	Positive charged surface: 109.084	Negative charged surface: 210.503	Volume: 137.5
Hydrophobic surface: 189.65	Hydrophilic surface: 129.938

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

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Parent related molecule:

MMs01728018
FRINTON-ZINC02530713