MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00717998

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1c(cc(OCC(=O)Nc2ccccc2C(=O)N)cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.564 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.73904	SlogP: 3.07324	Reactive groups: 0

Topological Properties
Globularity: 0.0173889	Sterimol/B1: 2.18883	Sterimol/B2: 2.88688	Sterimol/B3: 3.30316
Sterimol/B4: 6.70621	Sterimol/L: 17.3205

Surface and Volume Properties
Accessible surface: 575.087	Positive charged surface: 325.268	Negative charged surface: 249.819	Volume: 302.75
Hydrophobic surface: 438.212	Hydrophilic surface: 136.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.