MMsINC Database Search


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MMsINC code: MMs00807256

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1cccc(NC(=O)c2cc(OCC=C)ccc2)c1C

InChI:

InChI=1/C17H16ClNO2/c1-3-10-21-14-7-4-6-13(11-14)17(20)19-16-9-5-8-15(18)12(16)2/h3-9,11H,1,10H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6753 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.79624	SlogP: 4.46552	Reactive groups: 0

Topological Properties
Globularity: 0.0181309	Sterimol/B1: 2.44379	Sterimol/B2: 2.74872	Sterimol/B3: 3.14445
Sterimol/B4: 6.67209	Sterimol/L: 18.6578

Surface and Volume Properties
Accessible surface: 558.681	Positive charged surface: 280.655	Negative charged surface: 278.026	Volume: 287.875
Hydrophobic surface: 456.979	Hydrophilic surface: 101.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.