MMsINC Database Search


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MMsINC code: MMs00649204

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C19H17ClN2O3/c1-3-24-16-11-7-6-10-15(16)21-19(23)17-12(2)25-22-18(17)13-8-4-5-9-14(13)20/h4-11H,3H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.415 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.82167	SlogP: 4.95442	Reactive groups: 0

Topological Properties
Globularity: 0.346053	Sterimol/B1: 2.34522	Sterimol/B2: 3.21789	Sterimol/B3: 7.30703
Sterimol/B4: 8.47013	Sterimol/L: 12.2893

Surface and Volume Properties
Accessible surface: 611.611	Positive charged surface: 325.56	Negative charged surface: 286.051	Volume: 327.25
Hydrophobic surface: 544.129	Hydrophilic surface: 67.482

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.