MMsINC Database Search


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MMsINC code: MMs01113734

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1COc1ccccc1\C=N\NC(=O)C

InChI:

InChI=1/C16H15ClN2O2/c1-12(20)19-18-10-13-6-3-5-9-16(13)21-11-14-7-2-4-8-15(14)17/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4909 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.33018	SlogP: 3.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0217251	Sterimol/B1: 2.22533	Sterimol/B2: 2.54761	Sterimol/B3: 2.92847
Sterimol/B4: 10.6456	Sterimol/L: 13.9039

Surface and Volume Properties
Accessible surface: 516.223	Positive charged surface: 290.439	Negative charged surface: 225.785	Volume: 284.125
Hydrophobic surface: 452.249	Hydrophilic surface: 63.974

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.