MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00056743

Type: Neutral
Formula: C₁₅H₁₃ClNO₂+

SMILES:

Clc1ccc[n+](c1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H13ClNO2/c1-19-14-6-4-12(5-7-14)15(18)8-10-17-9-2-3-13(16)11-17/h2-11H,1H3/q+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.622 kcal/mol

Physical Properties
Molecular Weight: 274.727 g/mol	logS: -3.15285	SlogP: 2.9897	Reactive groups: 1

Topological Properties
Globularity: 0.00350071	Sterimol/B1: 2.35322	Sterimol/B2: 2.39536	Sterimol/B3: 2.79612
Sterimol/B4: 6.26975	Sterimol/L: 17.4042

Surface and Volume Properties
Accessible surface: 509.787	Positive charged surface: 294.6	Negative charged surface: 215.186	Volume: 258
Hydrophobic surface: 418.239	Hydrophilic surface: 91.548

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.