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MMsINC code: MMs01258730

Type: Neutral
Formula: C₁₇H₂₀ClN₂O₃+

SMILES:

Clc1cc2c(OC(=O)C=C2C[NH+]2CCN(CC2)C(=O)C)cc1C

InChI:

InChI=1/C17H19ClN2O3/c1-11-7-16-14(9-15(11)18)13(8-17(22)23-16)10-19-3-5-20(6-4-19)12(2)21/h7-9H,3-6,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8905 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -3.77163	SlogP: 0.69782	Reactive groups: 0

Topological Properties
Globularity: 0.138275	Sterimol/B1: 3.00395	Sterimol/B2: 3.51613	Sterimol/B3: 5.1113
Sterimol/B4: 8.02543	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 563.051	Positive charged surface: 338.772	Negative charged surface: 224.279	Volume: 312.375
Hydrophobic surface: 439.139	Hydrophilic surface: 123.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01258731
ENAMINE-ZINC02625963