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MMsINC code: MMs02846188

Type: Ionized
Formula: C₂₀H₁₈ClN₂O₃+

SMILES:

Clc1ccc(cc1)C(=O)n1c2CC[NH+](Cc2c2c1cc1OCOc1c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8191 kcal/mol

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

Topological Properties
Globularity: 0.0667921	Sterimol/B1: 3.53761	Sterimol/B2: 3.79264	Sterimol/B3: 4.28695
Sterimol/B4: 7.20893	Sterimol/L: 16.4083

Surface and Volume Properties
Accessible surface: 591.927	Positive charged surface: 377.119	Negative charged surface: 209.461	Volume: 336
Hydrophobic surface: 464.395	Hydrophilic surface: 127.532

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:

MMs02846187
PUBCHEM-ZINC02005899