MMsINC Database Search


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MMsINC code: MMs00145124

Type: Neutral
Formula: C₁₃H₈ClIO₂

SMILES:

Ic1ccc(OC(=O)c2cc(Cl)ccc2)cc1

InChI:

InChI=1/C13H8ClIO2/c14-10-3-1-2-9(8-10)13(16)17-12-6-4-11(15)5-7-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7546 kcal/mol

Physical Properties
Molecular Weight: 358.562 g/mol	logS: -5.22475	SlogP: 4.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0638819	Sterimol/B1: 2.57439	Sterimol/B2: 2.61935	Sterimol/B3: 3.85103
Sterimol/B4: 5.64854	Sterimol/L: 16.0592

Surface and Volume Properties
Accessible surface: 488.936	Positive charged surface: 171.91	Negative charged surface: 317.027	Volume: 245.75
Hydrophobic surface: 458.839	Hydrophilic surface: 30.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.