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MMsINC code: MMs03725753

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₂+

SMILES:

Clc1cc2c(NC(OC2(C#CC[NH+](C)C)C2CC2)=O)cc1

InChI:

InChI=1/C16H17ClN2O2/c1-19(2)9-3-8-16(11-4-5-11)13-10-12(17)6-7-14(13)18-15(20)21-16/h6-7,10-11H,4-5,9H2,1-2H3,(H,18,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1676 kcal/mol

Physical Properties
Molecular Weight: 305.785 g/mol	logS: -3.95093	SlogP: 1.96681	Reactive groups: 0

Topological Properties
Globularity: 0.20708	Sterimol/B1: 4.36632	Sterimol/B2: 4.70231	Sterimol/B3: 4.92031
Sterimol/B4: 6.27283	Sterimol/L: 12.8507

Surface and Volume Properties
Accessible surface: 557.142	Positive charged surface: 360.296	Negative charged surface: 196.846	Volume: 292.875
Hydrophobic surface: 374.417	Hydrophilic surface: 182.725

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

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Parent related molecule:

MMs03725752
PUBCHEM-ZINC06426210