MMsINC Database Search


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MMsINC code: MMs00446081

Type: Neutral
Formula: C₁₀H₅ClO₃

SMILES:

ClC=1c2c(OC(=O)C=1C=O)cccc2

InChI:

InChI=1/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8581 kcal/mol

Physical Properties
Molecular Weight: 208.6 g/mol	logS: -3.64397	SlogP: 1.7544	Reactive groups: 1

Topological Properties
Globularity: 0.00690753	Sterimol/B1: 2.25973	Sterimol/B2: 2.40594	Sterimol/B3: 3.74609
Sterimol/B4: 4.93497	Sterimol/L: 11.4927

Surface and Volume Properties
Accessible surface: 359.248	Positive charged surface: 159.035	Negative charged surface: 200.213	Volume: 169.875
Hydrophobic surface: 241.303	Hydrophilic surface: 117.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.