MMsINC Database Search


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MMsINC code: MMs01446830

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)COc2ccccc2C#N)cc1

InChI:

InChI=1/C16H13ClN2O2/c1-11-8-13(17)6-7-14(11)19-16(20)10-21-15-5-3-2-4-12(15)9-18/h2-8H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5933 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.67738	SlogP: 3.5376	Reactive groups: 0

Topological Properties
Globularity: 0.0148438	Sterimol/B1: 2.06613	Sterimol/B2: 2.37018	Sterimol/B3: 3.0705
Sterimol/B4: 7.71593	Sterimol/L: 17.3299

Surface and Volume Properties
Accessible surface: 540.333	Positive charged surface: 271.728	Negative charged surface: 268.605	Volume: 277.875
Hydrophobic surface: 427.101	Hydrophilic surface: 113.232

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.