MMsINC Database Search


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MMsINC code: MMs03224468

Type: Neutral
Formula: C₁₅H₁₃ClNO+

SMILES:

Clc1ccccc1\C=C\C(=O)c1ccc[n+](c1)C

InChI:

InChI=1/C15H13ClNO/c1-17-10-4-6-13(11-17)15(18)9-8-12-5-2-3-7-14(12)16/h2-11H,1H3/q+1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2413 kcal/mol

Physical Properties
Molecular Weight: 258.728 g/mol	logS: -3.30928	SlogP: 3.4198	Reactive groups: 1

Topological Properties
Globularity: 0.00319965	Sterimol/B1: 2.1028	Sterimol/B2: 2.51329	Sterimol/B3: 4.27147
Sterimol/B4: 5.23149	Sterimol/L: 15.7904

Surface and Volume Properties
Accessible surface: 490.221	Positive charged surface: 276.119	Negative charged surface: 214.102	Volume: 249.375
Hydrophobic surface: 398.005	Hydrophilic surface: 92.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.