MMsINC Database Search


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MMsINC code: MMs00491324

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)\C=N\NC(=O)COc1ccc(OC)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-21-14-5-7-15(8-6-14)22-11-16(20)19-18-10-12-3-2-4-13(17)9-12/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)=96.7574 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.39964	SlogP: 2.8777	Reactive groups: 0

Topological Properties
Globularity: 0.00296122	Sterimol/B1: 2.3753	Sterimol/B2: 2.37943	Sterimol/B3: 2.80616
Sterimol/B4: 6.1799	Sterimol/L: 20.5491

Surface and Volume Properties
Accessible surface: 594.502	Positive charged surface: 339.911	Negative charged surface: 254.591	Volume: 292.625
Hydrophobic surface: 490.214	Hydrophilic surface: 104.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.