MMsINC Database Search


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MMsINC code: MMs01309551

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

ClCCOC(=O)c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C19H17ClN2O3/c1-24-16-9-7-14(8-10-16)18-17(19(23)25-12-11-20)13-22(21-18)15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0833 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.13136	SlogP: 3.9435	Reactive groups: 1

Topological Properties
Globularity: 0.0254053	Sterimol/B1: 2.54538	Sterimol/B2: 3.74983	Sterimol/B3: 4.01917
Sterimol/B4: 9.58842	Sterimol/L: 17.4113

Surface and Volume Properties
Accessible surface: 631.174	Positive charged surface: 359.628	Negative charged surface: 271.545	Volume: 329.625
Hydrophobic surface: 500.978	Hydrophilic surface: 130.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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.