MMsINC Database Search


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MMsINC code: MMs02772780

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C/c1cc(OC)c(OC(CC)C)cc1)/C#N

InChI:

InChI=1/C20H20ClNO2/c1-4-14(2)24-19-10-5-15(12-20(19)23-3)11-17(13-22)16-6-8-18(21)9-7-16/h5-12,14H,4H2,1-3H3/b17-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.027 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -5.71036	SlogP: 5.59008	Reactive groups: 0

Topological Properties
Globularity: 0.0558069	Sterimol/B1: 2.18048	Sterimol/B2: 3.75767	Sterimol/B3: 5.50026
Sterimol/B4: 6.6458	Sterimol/L: 18.8675

Surface and Volume Properties
Accessible surface: 634.009	Positive charged surface: 368.275	Negative charged surface: 265.734	Volume: 336.625
Hydrophobic surface: 527.227	Hydrophilic surface: 106.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.