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MMsINC code: MMs03551365

Type: Neutral
Formula: C₁₇H₁₈ClN₂O₂+

SMILES:

Clc1ccc(OCC[n+]2c3c([nH]c2CO)cccc3)cc1C

InChI:

InChI=1/C17H17ClN2O2/c1-12-10-13(6-7-14(12)18)22-9-8-20-16-5-3-2-4-15(16)19-17(20)11-21/h2-7,10,21H,8-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3064 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -4.01652	SlogP: 3.52132	Reactive groups: 0

Topological Properties
Globularity: 0.0850106	Sterimol/B1: 2.82271	Sterimol/B2: 5.12565	Sterimol/B3: 5.16674
Sterimol/B4: 6.2984	Sterimol/L: 16.014

Surface and Volume Properties
Accessible surface: 570.315	Positive charged surface: 343.468	Negative charged surface: 226.848	Volume: 298.375
Hydrophobic surface: 452.266	Hydrophilic surface: 118.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.