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MMsINC code: MMs03569552

Type: Ionized
Formula: C₁₂H₁₅Cl₃NO+

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCC[NH2+]CC=C

InChI:

InChI=1/C12H14Cl3NO/c1-2-4-16-5-3-6-17-12-10(14)7-9(13)8-11(12)15/h2,7-8,16H,1,3-6H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.043 kcal/mol

Physical Properties
Molecular Weight: 295.617 g/mol	logS: -4.07868	SlogP: 3.1651	Reactive groups: 0

Topological Properties
Globularity: 0.0325062	Sterimol/B1: 2.7308	Sterimol/B2: 3.13946	Sterimol/B3: 4.17873
Sterimol/B4: 5.37001	Sterimol/L: 18.0458

Surface and Volume Properties
Accessible surface: 532.935	Positive charged surface: 259.734	Negative charged surface: 273.201	Volume: 262
Hydrophobic surface: 440.715	Hydrophilic surface: 92.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03569551
PUBCHEM-ZINC06158473