MMsINC Database Search


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MMsINC code: MMs01739925

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₂

SMILES:

Clc1cc(cc(OCC)c1O)\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C17H13Cl2NO2/c1-2-22-16-9-11(8-15(19)17(16)21)7-13(10-20)12-3-5-14(18)6-4-12/h3-9,21H,2H2,1H3/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.178 kcal/mol

Physical Properties
Molecular Weight: 334.202 g/mol	logS: -5.50334	SlogP: 5.16188	Reactive groups: 0

Topological Properties
Globularity: 0.124087	Sterimol/B1: 3.632	Sterimol/B2: 4.46151	Sterimol/B3: 5.32187
Sterimol/B4: 6.03659	Sterimol/L: 14.1969

Surface and Volume Properties
Accessible surface: 550.06	Positive charged surface: 273.506	Negative charged surface: 276.554	Volume: 297.375
Hydrophobic surface: 403.556	Hydrophilic surface: 146.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.