MMsINC Database Search


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MMsINC code: MMs02709451

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(OCC)c(OCC)cc1)/C#N

InChI:

InChI=1/C19H18ClNO2/c1-3-22-18-10-5-14(12-19(18)23-4-2)11-16(13-21)15-6-8-17(20)9-7-15/h5-12H,3-4H2,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1417 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.50859	SlogP: 5.20158	Reactive groups: 0

Topological Properties
Globularity: 0.126529	Sterimol/B1: 2.51741	Sterimol/B2: 2.82168	Sterimol/B3: 4.84888
Sterimol/B4: 9.59488	Sterimol/L: 13.4875

Surface and Volume Properties
Accessible surface: 600.866	Positive charged surface: 349.224	Negative charged surface: 251.642	Volume: 317.875
Hydrophobic surface: 470.474	Hydrophilic surface: 130.392

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.