MMsINC Database Search


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MMsINC code: MMs01407885

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1ccccc1CNC(=O)COc1ccc(Cl)cc1Cl

InChI:

InChI=1/C15H12Cl3NO2/c16-11-5-6-14(13(18)7-11)21-9-15(20)19-8-10-3-1-2-4-12(10)17/h1-7H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.786 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.5786	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0465089	Sterimol/B1: 2.42018	Sterimol/B2: 3.84571	Sterimol/B3: 5.22863
Sterimol/B4: 5.93802	Sterimol/L: 17.9066

Surface and Volume Properties
Accessible surface: 571.879	Positive charged surface: 233.877	Negative charged surface: 338.002	Volume: 289.75
Hydrophobic surface: 516.47	Hydrophilic surface: 55.409

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.