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ACROSORGANICS-ZINC00117582

MMsINC code: MMs00004073

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1ccccc1OCC(O)=O

InChI:

InChI=1/C8H7ClO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.894 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.16539	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.0114976	Sterimol/B1: 2.37391	Sterimol/B2: 2.37619	Sterimol/B3: 2.53212
Sterimol/B4: 6.41613	Sterimol/L: 12.0973

Surface and Volume Properties
Accessible surface: 361.207	Positive charged surface: 172.397	Negative charged surface: 188.81	Volume: 159.875
Hydrophobic surface: 256.548	Hydrophilic surface: 104.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00004074
ACROSORGANICS-ZINC00117582