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MMsINC code: MMs00739012

Type: Ionized
Formula: C₁₆H₂₆Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OCCCCCC[NH2+]CCCC

InChI:

InChI=1/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-16-14(17)9-8-10-15(16)18/h8-10,19H,2-7,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2147 kcal/mol

Physical Properties
Molecular Weight: 319.296 g/mol	logS: -4.49767	SlogP: 4.2961	Reactive groups: 0

Topological Properties
Globularity: 0.0263088	Sterimol/B1: 2.13347	Sterimol/B2: 3.97362	Sterimol/B3: 4.75273
Sterimol/B4: 4.79673	Sterimol/L: 22.134

Surface and Volume Properties
Accessible surface: 637.273	Positive charged surface: 415.206	Negative charged surface: 222.067	Volume: 325.375
Hydrophobic surface: 575.157	Hydrophilic surface: 62.116

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:

MMs00739011
CHEMBRIDGE-ZINC02901026