MMsINC Database Search


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MMsINC code: MMs00719338

Type: Ionized
Formula: C₁₃H₁₉Cl₃NO+

SMILES:

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

InChI:

InChI=1/C13H18Cl3NO/c1-3-9(2)17-5-4-6-18-13-11(15)7-10(14)8-12(13)16/h7-9,17H,3-6H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3891 kcal/mol

Physical Properties
Molecular Weight: 311.66 g/mol	logS: -4.43864	SlogP: 3.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0439095	Sterimol/B1: 3.09934	Sterimol/B2: 3.38365	Sterimol/B3: 3.39737
Sterimol/B4: 6.06998	Sterimol/L: 17.1996

Surface and Volume Properties
Accessible surface: 559.929	Positive charged surface: 288.652	Negative charged surface: 271.277	Volume: 284.875
Hydrophobic surface: 498.075	Hydrophilic surface: 61.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00719337
CHEMBRIDGE-ZINC02822525