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NCID-ZINC01599858

MMsINC code: MMs02253064

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

Clc1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C8H7ClO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.82294	SlogP: 1.01192	Reactive groups: 0

Topological Properties
Globularity: 0.0360896	Sterimol/B1: 2.25923	Sterimol/B2: 2.46023	Sterimol/B3: 3.03321
Sterimol/B4: 5.8787	Sterimol/L: 10.0209

Surface and Volume Properties
Accessible surface: 331.21	Positive charged surface: 124.748	Negative charged surface: 206.463	Volume: 148.25
Hydrophobic surface: 251.808	Hydrophilic surface: 79.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02253063
NCID-ZINC01599858