MMsINC Database Search


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

MMsINC code: MMs02685383

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1

InChI:

InChI=1/C17H18ClNO2/c1-12(2)11-21-16-9-3-13(4-10-16)17(20)19-15-7-5-14(18)6-8-15/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6403 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -4.87029	SlogP: 4.6271	Reactive groups: 0

Topological Properties
Globularity: 0.0169617	Sterimol/B1: 2.39674	Sterimol/B2: 2.66775	Sterimol/B3: 3.34843
Sterimol/B4: 5.9125	Sterimol/L: 19.6453

Surface and Volume Properties
Accessible surface: 567.936	Positive charged surface: 311.38	Negative charged surface: 256.556	Volume: 294.375
Hydrophobic surface: 486.855	Hydrophilic surface: 81.081

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.