MMsINC Database Search


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MMsINC code: MMs00733536

Type: Ionized
Formula: C₁₆H₂₇ClNO+

SMILES:

Clc1ccccc1OCCCCCC[NH+](CC)CC

InChI:

InChI=1/C16H26ClNO/c1-3-18(4-2)13-9-5-6-10-14-19-16-12-8-7-11-15(16)17/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1316 kcal/mol

Physical Properties
Molecular Weight: 284.851 g/mol	logS: -3.50455	SlogP: 3.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0361894	Sterimol/B1: 2.32311	Sterimol/B2: 3.22732	Sterimol/B3: 4.03732
Sterimol/B4: 6.78354	Sterimol/L: 18.681

Surface and Volume Properties
Accessible surface: 609.164	Positive charged surface: 418.884	Negative charged surface: 190.28	Volume: 309.875
Hydrophobic surface: 548.638	Hydrophilic surface: 60.526

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:

MMs00733535
CHEMBRIDGE-ZINC02880497