MMsINC Database Search


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MMsINC code: MMs00155927

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H17ClN2O3/c1-12-17(18(22-25-12)14-8-4-5-9-15(14)20)19(23)21-11-13-7-3-6-10-16(13)24-2/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)=79.0782 kcal/mol

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

Topological Properties
Globularity: 0.128487	Sterimol/B1: 2.48914	Sterimol/B2: 4.0284	Sterimol/B3: 5.06048
Sterimol/B4: 9.92137	Sterimol/L: 13.6762

Surface and Volume Properties
Accessible surface: 602.607	Positive charged surface: 325.886	Negative charged surface: 276.72	Volume: 330.75
Hydrophobic surface: 546.364	Hydrophilic surface: 56.243

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.