MMsINC Database Search


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

MMsINC code: MMs00702751

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1cccc(NC(=O)c2cc(OCCC)ccc2)c1C

InChI:

InChI=1/C17H18ClNO2/c1-3-10-21-14-7-4-6-13(11-14)17(20)19-16-9-5-8-15(18)12(16)2/h4-9,11H,3,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8917 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.82899	SlogP: 4.68952	Reactive groups: 0

Topological Properties
Globularity: 0.014046	Sterimol/B1: 2.67293	Sterimol/B2: 2.80725	Sterimol/B3: 4.44848
Sterimol/B4: 4.96749	Sterimol/L: 19.0818

Surface and Volume Properties
Accessible surface: 561.545	Positive charged surface: 312.099	Negative charged surface: 249.445	Volume: 294
Hydrophobic surface: 502.778	Hydrophilic surface: 58.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.