MMsINC Database Search


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MMsINC code: MMs02684978

Type: Neutral
Formula: C₁₅H₁₂Cl₃NO₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C15H12Cl3NO2/c1-2-21-14-6-3-9(7-13(14)18)15(20)19-10-4-5-11(16)12(17)8-10/h3-8H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1769 kcal/mol

Physical Properties
Molecular Weight: 344.625 g/mol	logS: -5.93533	SlogP: 5.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0139513	Sterimol/B1: 2.6823	Sterimol/B2: 2.92959	Sterimol/B3: 4.85693
Sterimol/B4: 4.99505	Sterimol/L: 18.7035

Surface and Volume Properties
Accessible surface: 556.509	Positive charged surface: 234.675	Negative charged surface: 321.834	Volume: 288.875
Hydrophobic surface: 495.246	Hydrophilic surface: 61.263

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.