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ACROSORGANICS-ZINC00389731

MMsINC code: MMs00007206

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1cccc(C(O)=O)c1N

InChI:

InChI=1/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)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)=43.2203 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: 0.00072388	Sterimol/B1: 2.10401	Sterimol/B2: 2.11343	Sterimol/B3: 2.48156
Sterimol/B4: 5.92935	Sterimol/L: 9.88233

Surface and Volume Properties
Accessible surface: 322.092	Positive charged surface: 157.169	Negative charged surface: 164.923	Volume: 142.25
Hydrophobic surface: 192.481	Hydrophilic surface: 129.611

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

MMs00007207
ACROSORGANICS-ZINC00389731