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MMsINC code: MMs00820604

Type: Ionized
Formula: C₁₅H₂₁ClNO₃+

SMILES:

Clc1cc(C[NH+]2CCCCC2C(OCC)=O)c(O)cc1

InChI:

InChI=1/C15H20ClNO3/c1-2-20-15(19)13-5-3-4-8-17(13)10-11-9-12(16)6-7-14(11)18/h6-7,9,13,18H,2-5,8,10H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.268 kcal/mol

Physical Properties
Molecular Weight: 298.79 g/mol	logS: -3.09381	SlogP: 1.8125	Reactive groups: 0

Topological Properties
Globularity: 0.115986	Sterimol/B1: 3.09211	Sterimol/B2: 3.6416	Sterimol/B3: 5.06159
Sterimol/B4: 7.37878	Sterimol/L: 14.38

Surface and Volume Properties
Accessible surface: 538.04	Positive charged surface: 352.939	Negative charged surface: 185.101	Volume: 287.625
Hydrophobic surface: 448.445	Hydrophilic surface: 89.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00820603
CHEMBRIDGE-ZINC04988120