MMsINC Database Search


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MMsINC code: MMs02318554

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(CC(O)=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6747 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -1.78809	SlogP: 1.67267	Reactive groups: 0

Topological Properties
Globularity: 0.106576	Sterimol/B1: 3.00912	Sterimol/B2: 3.23676	Sterimol/B3: 3.84464
Sterimol/B4: 4.71059	Sterimol/L: 10.6359

Surface and Volume Properties
Accessible surface: 351.068	Positive charged surface: 171.664	Negative charged surface: 179.404	Volume: 156.25
Hydrophobic surface: 223.057	Hydrophilic surface: 128.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02318555
NCID-ZINC01685368