MMsINC Database Search


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MMsINC code: MMs00008576

Type: Neutral
Formula: C₈H₅ClO₃

SMILES:

Clc1cc(C=O)c(O)c(c1)C=O

InChI:

InChI=1/C8H5ClO3/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-4,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2609 kcal/mol

Physical Properties
Molecular Weight: 184.578 g/mol	logS: -1.76944	SlogP: 1.6706	Reactive groups: 1

Topological Properties
Globularity: 0.00966552	Sterimol/B1: 2.15852	Sterimol/B2: 2.19581	Sterimol/B3: 4.46236
Sterimol/B4: 5.23505	Sterimol/L: 10.562

Surface and Volume Properties
Accessible surface: 336.407	Positive charged surface: 159.992	Negative charged surface: 176.415	Volume: 152.125
Hydrophobic surface: 179.388	Hydrophilic surface: 157.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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.