MMsINC Database Search


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MMsINC code: MMs00817344

Type: Ionized
Formula: C₁₄H₁₇Cl₃NO+

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC[NH+](CC=C)CC=C

InChI:

InChI=1/C14H16Cl3NO/c1-3-5-18(6-4-2)7-8-19-14-12(16)9-11(15)10-13(14)17/h3-4,9-10H,1-2,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0492 kcal/mol

Physical Properties
Molecular Weight: 321.655 g/mol	logS: -4.50409	SlogP: 3.2825	Reactive groups: 0

Topological Properties
Globularity: 0.125287	Sterimol/B1: 2.46829	Sterimol/B2: 4.14698	Sterimol/B3: 5.0038
Sterimol/B4: 7.18849	Sterimol/L: 16.2917

Surface and Volume Properties
Accessible surface: 545.421	Positive charged surface: 254.656	Negative charged surface: 290.765	Volume: 297.75
Hydrophobic surface: 434.127	Hydrophilic surface: 111.294

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:

MMs00817343
CHEMBRIDGE-ZINC04978658