MMsINC Database Search


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

MMsINC code: MMs03200269

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(OCC(O\N=C(\N)/c2cc(ccc2)C)=O)cc1

InChI:

InChI=1/C16H15ClN2O3/c1-11-3-2-4-12(9-11)16(18)19-22-15(20)10-21-14-7-5-13(17)6-8-14/h2-9H,10H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.803 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -5.21326	SlogP: 2.89092	Reactive groups: 0

Topological Properties
Globularity: 0.0032444	Sterimol/B1: 2.37481	Sterimol/B2: 2.51208	Sterimol/B3: 3.0196
Sterimol/B4: 5.53458	Sterimol/L: 20.547

Surface and Volume Properties
Accessible surface: 586.91	Positive charged surface: 306.432	Negative charged surface: 280.478	Volume: 290.75
Hydrophobic surface: 469.88	Hydrophilic surface: 117.03

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.