MMsINC Database Search


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MMsINC code: MMs00788092

Type: Neutral
Formula: C₁₅H₁₀Cl₃NO₂

SMILES:

Clc1cc(cc(OC)c1OCc1cc(Cl)c(Cl)cc1)C#N

InChI:

InChI=1/C15H10Cl3NO2/c1-20-14-6-10(7-19)5-13(18)15(14)21-8-9-2-3-11(16)12(17)4-9/h2-6H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2285 kcal/mol

Physical Properties
Molecular Weight: 342.609 g/mol	logS: -5.80734	SlogP: 5.37248	Reactive groups: 0

Topological Properties
Globularity: 0.0203466	Sterimol/B1: 2.43092	Sterimol/B2: 2.57002	Sterimol/B3: 2.96269
Sterimol/B4: 8.13999	Sterimol/L: 17.1525

Surface and Volume Properties
Accessible surface: 546.307	Positive charged surface: 237.026	Negative charged surface: 309.281	Volume: 287.125
Hydrophobic surface: 451.669	Hydrophilic surface: 94.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.