MMsINC Database Search


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

MMsINC code: MMs01523164

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)COc2ccccc2OCC)ccc1C

InChI:

InChI=1/C17H18ClNO3/c1-3-21-15-6-4-5-7-16(15)22-11-17(20)19-13-9-8-12(2)14(18)10-13/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8163 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.70404	SlogP: 4.06462	Reactive groups: 0

Topological Properties
Globularity: 0.0166783	Sterimol/B1: 2.12076	Sterimol/B2: 3.03861	Sterimol/B3: 3.14282
Sterimol/B4: 8.92734	Sterimol/L: 16.9553

Surface and Volume Properties
Accessible surface: 597.189	Positive charged surface: 347.633	Negative charged surface: 249.556	Volume: 301.75
Hydrophobic surface: 513.144	Hydrophilic surface: 84.045

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.