MMsINC Database Search


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

MMsINC code: MMs03880595

Type: Neutral
Formula: C₁₆H₁₀Cl₃NO

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1Cl)\C=C\C#N

InChI:

InChI=1/C16H10Cl3NO/c17-13-5-4-12(14(18)9-13)10-21-16-6-3-11(2-1-7-20)8-15(16)19/h1-6,8-9H,10H2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5579 kcal/mol

Physical Properties
Molecular Weight: 338.621 g/mol	logS: -6.26278	SlogP: 6.02898	Reactive groups: 0

Topological Properties
Globularity: 0.00294268	Sterimol/B1: 2.37318	Sterimol/B2: 2.37591	Sterimol/B3: 3.59325
Sterimol/B4: 6.28797	Sterimol/L: 19.4944

Surface and Volume Properties
Accessible surface: 556.244	Positive charged surface: 190.414	Negative charged surface: 365.83	Volume: 292.5
Hydrophobic surface: 467.118	Hydrophilic surface: 89.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.