MMsINC Database Search


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MMsINC code: MMs02839925

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

ClC(O)(O)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0139 kcal/mol

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.16191	SlogP: 1.1664	Reactive groups: 0

Topological Properties
Globularity: 0.0671947	Sterimol/B1: 3.06686	Sterimol/B2: 3.45782	Sterimol/B3: 3.80257
Sterimol/B4: 4.35557	Sterimol/L: 10.9806

Surface and Volume Properties
Accessible surface: 349.437	Positive charged surface: 151.679	Negative charged surface: 197.758	Volume: 156.625
Hydrophobic surface: 175.007	Hydrophilic surface: 174.43

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: no related molecules available.