MMsINC Database Search


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MMsINC code: MMs00720439

Type: Ionized
Formula: C₁₂H₁₇Cl₃NO₂+

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCOCC[NH+](C)C

InChI:

InChI=1/C12H16Cl3NO2/c1-16(2)3-4-17-5-6-18-12-10(14)7-9(13)8-11(12)15/h7-8H,3-6H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1326 kcal/mol

Physical Properties
Molecular Weight: 313.632 g/mol	logS: -3.65427	SlogP: 2.1867	Reactive groups: 0

Topological Properties
Globularity: 0.0778893	Sterimol/B1: 2.07146	Sterimol/B2: 3.52331	Sterimol/B3: 4.673
Sterimol/B4: 5.47481	Sterimol/L: 13.9939

Surface and Volume Properties
Accessible surface: 512.155	Positive charged surface: 319.77	Negative charged surface: 192.385	Volume: 278
Hydrophobic surface: 461.798	Hydrophilic surface: 50.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00720438
CHEMBRIDGE-ZINC02824117