MMsINC Database Search


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MMsINC code: MMs00622446

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cccc(NC(=O)c2cc(Cl)c(OCC)cc2)c1C

InChI:

InChI=1/C16H15Cl2NO2/c1-3-21-15-8-7-11(9-13(15)18)16(20)19-14-6-4-5-12(17)10(14)2/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8041 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.36151	SlogP: 4.95282	Reactive groups: 0

Topological Properties
Globularity: 0.0136335	Sterimol/B1: 2.67516	Sterimol/B2: 2.86616	Sterimol/B3: 4.67492
Sterimol/B4: 4.68902	Sterimol/L: 17.9119

Surface and Volume Properties
Accessible surface: 553.197	Positive charged surface: 269.273	Negative charged surface: 283.924	Volume: 290.625
Hydrophobic surface: 497.514	Hydrophilic surface: 55.683

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.