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MMsINC code: MMs01328359

Type: Ionized
Formula: C₁₅H₂₂Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCC[NH+]1CCC(CC1)C

InChI:

InChI=1/C15H21Cl2NO/c1-12-5-8-18(9-6-12)7-2-10-19-15-4-3-13(16)11-14(15)17/h3-4,11-12H,2,5-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8047 kcal/mol

Physical Properties
Molecular Weight: 303.253 g/mol	logS: -4.24848	SlogP: 3.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0312499	Sterimol/B1: 3.03891	Sterimol/B2: 3.50202	Sterimol/B3: 4.32449
Sterimol/B4: 4.34208	Sterimol/L: 19.0619

Surface and Volume Properties
Accessible surface: 563.472	Positive charged surface: 352.952	Negative charged surface: 210.52	Volume: 296.5
Hydrophobic surface: 522.589	Hydrophilic surface: 40.883

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:

MMs01328358
ENAMINE-ZINC03247007