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MMsINC code: MMs02386985

Type: Ionized
Formula: C₁₉H₃₁ClNO+

SMILES:

Clc1ccc(cc1)C(O)C[NH+]1CCCCC1CCCCCC

InChI:

InChI=1/C19H30ClNO/c1-2-3-4-5-8-18-9-6-7-14-21(18)15-19(22)16-10-12-17(20)13-11-16/h10-13,18-19,22H,2-9,14-15H2,1H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5577 kcal/mol

Physical Properties
Molecular Weight: 324.916 g/mol	logS: -5.1077	SlogP: 3.8767	Reactive groups: 0

Topological Properties
Globularity: 0.0678227	Sterimol/B1: 3.51171	Sterimol/B2: 3.83962	Sterimol/B3: 5.62623
Sterimol/B4: 8.62259	Sterimol/L: 16.0803

Surface and Volume Properties
Accessible surface: 650.141	Positive charged surface: 451.638	Negative charged surface: 198.504	Volume: 349.75
Hydrophobic surface: 582.232	Hydrophilic surface: 67.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02386984
NCID-ZINC04428720