MMsINC Database Search


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

MMsINC code: MMs00723827

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccccc1OCCNC(=O)c1ccccc1C

InChI:

InChI=1/C16H16ClNO2/c1-12-6-2-3-7-13(12)16(19)18-10-11-20-15-9-5-4-8-14(15)17/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8837 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.58394	SlogP: 3.45722	Reactive groups: 0

Topological Properties
Globularity: 0.056978	Sterimol/B1: 2.91382	Sterimol/B2: 3.85475	Sterimol/B3: 3.90136
Sterimol/B4: 6.15823	Sterimol/L: 16.0123

Surface and Volume Properties
Accessible surface: 537.537	Positive charged surface: 296.596	Negative charged surface: 240.941	Volume: 274.5
Hydrophobic surface: 508.937	Hydrophilic surface: 28.6

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.