MMsINC Database Search


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MMsINC code: MMs03342539

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C16H15Cl2NO2/c1-2-8-21-13-5-3-4-11(9-13)16(20)19-15-7-6-12(17)10-14(15)18/h3-7,9-10H,2,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4781 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.40281	SlogP: 5.0345	Reactive groups: 0

Topological Properties
Globularity: 0.0139929	Sterimol/B1: 2.7858	Sterimol/B2: 2.81779	Sterimol/B3: 3.62996
Sterimol/B4: 5.34295	Sterimol/L: 19.4076

Surface and Volume Properties
Accessible surface: 565.659	Positive charged surface: 273.741	Negative charged surface: 291.918	Volume: 289.75
Hydrophobic surface: 504.858	Hydrophilic surface: 60.801

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.