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MMsINC code: MMs02863649

Type: Ionized
Formula: C₁₉H₃₃ClNO+

SMILES:

Clc1cc(ccc1C)C(O)C[NH+](CCCCC)CCCCC

InChI:

InChI=1/C19H32ClNO/c1-4-6-8-12-21(13-9-7-5-2)15-19(22)17-11-10-16(3)18(20)14-17/h10-11,14,19,22H,4-9,12-13,15H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8694 kcal/mol

Physical Properties
Molecular Weight: 326.932 g/mol	logS: -5.043	SlogP: 4.04262	Reactive groups: 0

Topological Properties
Globularity: 0.0622943	Sterimol/B1: 2.5038	Sterimol/B2: 2.9747	Sterimol/B3: 3.94251
Sterimol/B4: 11.3901	Sterimol/L: 17.5896

Surface and Volume Properties
Accessible surface: 680.192	Positive charged surface: 478.652	Negative charged surface: 201.54	Volume: 362.5
Hydrophobic surface: 595.205	Hydrophilic surface: 84.987

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

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:

MMs02863648
PUBCHEM-ZINC02042616