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MMsINC code: MMs02846186

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃+

SMILES:

Clc1cc(ccc1)C(=O)n1c2CC[NH+](Cc2c2c1cc1OCOc1c2)C

InChI:

InChI=1/C20H17ClN2O3/c1-22-6-5-16-15(10-22)14-8-18-19(26-11-25-18)9-17(14)23(16)20(24)12-3-2-4-13(21)7-12/h2-4,7-9H,5-6,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.979 kcal/mol

Physical Properties
Molecular Weight: 369.828 g/mol	logS: -4.59724	SlogP: 2.54907	Reactive groups: 0

Topological Properties
Globularity: 0.0749707	Sterimol/B1: 3.5996	Sterimol/B2: 4.40818	Sterimol/B3: 4.88032
Sterimol/B4: 7.03945	Sterimol/L: 15.1879

Surface and Volume Properties
Accessible surface: 586.323	Positive charged surface: 373.032	Negative charged surface: 208.519	Volume: 334.875
Hydrophobic surface: 460.862	Hydrophilic surface: 125.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs02846185
PUBCHEM-ZINC02005895