MMsINC Database Search


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MMsINC code: MMs00742409

Type: Ionized
Formula: C₁₄H₁₉Cl₃NO+

SMILES:

Clc1cc(Cl)cc(Cl)c1OCCC[NH+]1CCCCC1

InChI:

InChI=1/C14H18Cl3NO/c15-11-9-12(16)14(13(17)10-11)19-8-4-7-18-5-2-1-3-6-18/h9-10H,1-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7672 kcal/mol

Physical Properties
Molecular Weight: 323.671 g/mol	logS: -4.46755	SlogP: 3.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0461659	Sterimol/B1: 3.16515	Sterimol/B2: 3.24505	Sterimol/B3: 3.76806
Sterimol/B4: 6.02313	Sterimol/L: 17.6911

Surface and Volume Properties
Accessible surface: 552.954	Positive charged surface: 305.503	Negative charged surface: 247.451	Volume: 290.625
Hydrophobic surface: 524.142	Hydrophilic surface: 28.812

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

search links for this molecule:

Parent related molecule:

MMs00742408
CHEMBRIDGE-ZINC02933109