MMsINC Database Search


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MMsINC code: MMs02322929

Type: Neutral
Formula: C₁₁H₁₅Cl₃N+

SMILES:

Clc1ccc(cc1)C(Cl)C[NH+](CCCl)C

InChI:

InChI=1/C11H14Cl3N/c1-15(7-6-12)8-11(14)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5759 kcal/mol

Physical Properties
Molecular Weight: 267.607 g/mol	logS: -3.49679	SlogP: 2.4689	Reactive groups: 1

Topological Properties
Globularity: 0.066026	Sterimol/B1: 2.37147	Sterimol/B2: 2.57611	Sterimol/B3: 4.92996
Sterimol/B4: 6.30707	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 483.415	Positive charged surface: 229.127	Negative charged surface: 254.287	Volume: 243.5
Hydrophobic surface: 332.098	Hydrophilic surface: 151.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02322930
NCID-ZINC01690695