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MMsINC code: MMs02302188

Type: Ionized
Formula: C₁₃H₁₆Cl₂NO+

SMILES:

Clc1cc(ccc1Cl)C(=O)C[NH+]1CCCCC1

InChI:

InChI=1/C13H15Cl2NO/c14-11-5-4-10(8-12(11)15)13(17)9-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2179 kcal/mol

Physical Properties
Molecular Weight: 273.183 g/mol	logS: -3.78602	SlogP: 2.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0665656	Sterimol/B1: 2.42394	Sterimol/B2: 2.66749	Sterimol/B3: 3.87253
Sterimol/B4: 5.93411	Sterimol/L: 15.6121

Surface and Volume Properties
Accessible surface: 490.637	Positive charged surface: 275.106	Negative charged surface: 215.531	Volume: 251.875
Hydrophobic surface: 447.361	Hydrophilic surface: 43.276

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:

MMs02302187
NCID-ZINC01666049