MMsINC Database Search


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MMsINC code: MMs02698325

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccccc1/C(=C\c1cc(CC=C)c(O)c(OCC)c1)/C#N

InChI:

InChI=1/C20H18ClNO2/c1-3-7-15-10-14(12-19(20(15)23)24-4-2)11-16(13-22)17-8-5-6-9-18(17)21/h3,5-6,8-12,23H,1,4,7H2,2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.564 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.92721	SlogP: 5.23695	Reactive groups: 0

Topological Properties
Globularity: 0.17995	Sterimol/B1: 4.35277	Sterimol/B2: 4.81793	Sterimol/B3: 6.04145
Sterimol/B4: 6.43988	Sterimol/L: 14.2518

Surface and Volume Properties
Accessible surface: 580.532	Positive charged surface: 332.014	Negative charged surface: 248.518	Volume: 329.25
Hydrophobic surface: 395.56	Hydrophilic surface: 184.972

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.