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ACROSORGANICS-ZINC00156642

MMsINC code: MMs00005470

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1cc(N)ccc1C(O)=O

InChI:

InChI=1/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5482 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.583 g/mol	logS: -1.80945	SlogP: 1.6204	Reactive groups: 0

Topological Properties
Globularity: 1.67989e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 2.45163
Sterimol/B4: 6.09581	Sterimol/L: 10.5747

Surface and Volume Properties
Accessible surface: 325.528	Positive charged surface: 168.226	Negative charged surface: 157.301	Volume: 142
Hydrophobic surface: 177.572	Hydrophilic surface: 147.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00005471
ACROSORGANICS-ZINC00156642