MMsINC Database Search


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

MMsINC code: MMs02336448

Type: Neutral
Formula: C₁₄H₁₂Cl₂NO₂+

SMILES:

Clc1cccc(Cl)c1C[n+]1cc(ccc1)C(OC)=O

InChI:

InChI=1/C14H12Cl2NO2/c1-19-14(18)10-4-3-7-17(8-10)9-11-12(15)5-2-6-13(11)16/h2-8H,9H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6124 kcal/mol

Physical Properties
Molecular Weight: 297.161 g/mol	logS: -3.61457	SlogP: 3.3822	Reactive groups: 0

Topological Properties
Globularity: 0.0981518	Sterimol/B1: 2.75138	Sterimol/B2: 3.58278	Sterimol/B3: 4.33768
Sterimol/B4: 6.10432	Sterimol/L: 14.0206

Surface and Volume Properties
Accessible surface: 481.488	Positive charged surface: 274.078	Negative charged surface: 207.411	Volume: 258.625
Hydrophobic surface: 413.384	Hydrophilic surface: 68.104

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.