MMsINC Database Search


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MMsINC code: MMs01116053

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)N\N=C\c1cc(OCC)ccc1

InChI:

InChI=1/C17H17ClN2O3/c1-2-22-14-7-5-6-13(10-14)11-19-20-17(21)12-23-16-9-4-3-8-15(16)18/h3-11H,2,12H2,1H3,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.779 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.72685	SlogP: 3.2678	Reactive groups: 0

Topological Properties
Globularity: 0.00349311	Sterimol/B1: 2.37624	Sterimol/B2: 2.37729	Sterimol/B3: 2.83286
Sterimol/B4: 6.15894	Sterimol/L: 21.9398

Surface and Volume Properties
Accessible surface: 631.056	Positive charged surface: 361.715	Negative charged surface: 269.34	Volume: 312.125
Hydrophobic surface: 511.43	Hydrophilic surface: 119.626

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.