MMsINC Database Search


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MMsINC code: MMs00711217

Type: Ionized
Formula: C₁₄H₂₃ClNO+

SMILES:

Clc1ccc(OCCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C14H22ClNO/c1-3-16(4-2)11-5-6-12-17-14-9-7-13(15)8-10-14/h7-10H,3-6,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3346 kcal/mol

Physical Properties
Molecular Weight: 256.797 g/mol	logS: -3.10101	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0512848	Sterimol/B1: 2.14076	Sterimol/B2: 2.34497	Sterimol/B3: 4.63708
Sterimol/B4: 6.33441	Sterimol/L: 17.3226

Surface and Volume Properties
Accessible surface: 556.414	Positive charged surface: 366.765	Negative charged surface: 189.649	Volume: 273.5
Hydrophobic surface: 493.456	Hydrophilic surface: 62.958

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:

MMs00711216
CHEMBRIDGE-ZINC02494394