MMsINC Database Search


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MMsINC code: MMs02349105

Type: Neutral
Formula: C₁₀H₅ClO₃

SMILES:

Clc1c2c(C(=O)C=CC2=O)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9986 kcal/mol

Physical Properties
Molecular Weight: 208.6 g/mol	logS: -3.0217	SlogP: 1.9808	Reactive groups: 1

Topological Properties
Globularity: 0.00695267	Sterimol/B1: 2.11575	Sterimol/B2: 2.23029	Sterimol/B3: 4.13028
Sterimol/B4: 5.68562	Sterimol/L: 10.0523

Surface and Volume Properties
Accessible surface: 351.827	Positive charged surface: 154.381	Negative charged surface: 197.446	Volume: 169.625
Hydrophobic surface: 240.03	Hydrophilic surface: 111.797

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.