MMsINC Database Search


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MMsINC code: MMs01447121

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃

SMILES:

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

InChI:

InChI=1/C16H13ClN2O3/c1-21-15-7-6-12(17)8-13(15)19-16(20)10-22-14-5-3-2-4-11(14)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)=94.7665 kcal/mol

Physical Properties
Molecular Weight: 316.744 g/mol	logS: -4.56729	SlogP: 3.23778	Reactive groups: 0

Topological Properties
Globularity: 0.0156934	Sterimol/B1: 2.54755	Sterimol/B2: 2.54854	Sterimol/B3: 3.22183
Sterimol/B4: 8.50192	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 565.844	Positive charged surface: 315.188	Negative charged surface: 250.657	Volume: 285
Hydrophobic surface: 441.722	Hydrophilic surface: 124.122

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

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Ions/Tautomers related molecules: no related molecules available.