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NCID-ZINC01565893

MMsINC code: MMs02227341

Type: Ionized
Formula: C₈H₇ClNO₂-

SMILES:

Clc1cc(nc(C)c1C)C(=O)[O-]

InChI:

InChI=1/C8H8ClNO2/c1-4-5(2)10-7(8(11)12)3-6(4)9/h3H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0602 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 184.602 g/mol	logS: -1.71766	SlogP: 0.71534	Reactive groups: 0

Topological Properties
Globularity: 0.0347134	Sterimol/B1: 2.38005	Sterimol/B2: 2.38017	Sterimol/B3: 4.31172
Sterimol/B4: 5.31812	Sterimol/L: 10.4469

Surface and Volume Properties
Accessible surface: 353.196	Positive charged surface: 157.772	Negative charged surface: 195.425	Volume: 162.75
Hydrophobic surface: 249.898	Hydrophilic surface: 103.298

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

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Parent related molecule:

MMs02227340
NCID-ZINC01565893