MMsINC Database Search


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MMsINC code: MMs03660173

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccccc1/C(=N/NC(=O)COc1ccccc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.628 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -4.65542	SlogP: 3.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0388042	Sterimol/B1: 2.37298	Sterimol/B2: 3.05985	Sterimol/B3: 4.59381
Sterimol/B4: 7.68453	Sterimol/L: 15.5841

Surface and Volume Properties
Accessible surface: 557.872	Positive charged surface: 288.1	Negative charged surface: 269.772	Volume: 284.5
Hydrophobic surface: 490.539	Hydrophilic surface: 67.333

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.