MMsINC Database Search


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MMsINC code: MMs01886834

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H17ClN2O3/c1-12-17(18(22-25-12)15-5-3-4-6-16(15)20)19(23)21-11-13-7-9-14(24-2)10-8-13/h3-10H,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8969 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.4385	SlogP: 4.50842	Reactive groups: 0

Topological Properties
Globularity: 0.124535	Sterimol/B1: 2.12584	Sterimol/B2: 4.38056	Sterimol/B3: 4.52646
Sterimol/B4: 10.2919	Sterimol/L: 14.703

Surface and Volume Properties
Accessible surface: 612.541	Positive charged surface: 334.022	Negative charged surface: 278.519	Volume: 330.125
Hydrophobic surface: 545.981	Hydrophilic surface: 66.56

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.