MMsINC Database Search


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MMsINC code: MMs00800132

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₂

SMILES:

Clc1c(NC(=O)c2cc(OCC=C)ccc2)cccc1Cl

InChI:

InChI=1/C16H13Cl2NO2/c1-2-9-21-12-6-3-5-11(10-12)16(20)19-14-8-4-7-13(17)15(14)18/h2-8,10H,1,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9826 kcal/mol

Physical Properties
Molecular Weight: 322.191 g/mol	logS: -5.37006	SlogP: 4.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0186231	Sterimol/B1: 2.60697	Sterimol/B2: 3.27539	Sterimol/B3: 3.41045
Sterimol/B4: 5.73502	Sterimol/L: 18.3904

Surface and Volume Properties
Accessible surface: 553.904	Positive charged surface: 247.433	Negative charged surface: 306.47	Volume: 284.875
Hydrophobic surface: 451.645	Hydrophilic surface: 102.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.