MMsINC Database Search


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MMsINC code: MMs00276087

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(/C#N)\C(OC1CCCCC1)=O

InChI:

InChI=1/C20H17Cl2NO3/c21-14-6-8-18(22)17(11-14)19-9-7-16(25-19)10-13(12-23)20(24)26-15-4-2-1-3-5-15/h6-11,15H,1-5H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.806 kcal/mol

Physical Properties
Molecular Weight: 390.266 g/mol	logS: -7.74586	SlogP: 6.03628	Reactive groups: 0

Topological Properties
Globularity: 0.039189	Sterimol/B1: 2.70518	Sterimol/B2: 3.86931	Sterimol/B3: 4.30336
Sterimol/B4: 7.24042	Sterimol/L: 19.5791

Surface and Volume Properties
Accessible surface: 640.022	Positive charged surface: 337.226	Negative charged surface: 302.796	Volume: 349.375
Hydrophobic surface: 559.606	Hydrophilic surface: 80.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.