MMsINC Database Search


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MMsINC code: MMs03741736

Type: Neutral
Formula: C₁₆H₁₀Cl₃NO

SMILES:

Clc1cc(ccc1OCc1cc(Cl)c(Cl)cc1)\C=C\C#N

InChI:

InChI=1/C16H10Cl3NO/c17-13-5-3-12(9-14(13)18)10-21-16-6-4-11(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)=73.6767 kcal/mol

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

Topological Properties
Globularity: 0.0521988	Sterimol/B1: 2.45739	Sterimol/B2: 3.61162	Sterimol/B3: 5.13176
Sterimol/B4: 5.89722	Sterimol/L: 19.5102

Surface and Volume Properties
Accessible surface: 562.857	Positive charged surface: 202.669	Negative charged surface: 360.189	Volume: 289.625
Hydrophobic surface: 471.856	Hydrophilic surface: 91.001

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

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Ions/Tautomers related molecules: no related molecules available.