MMsINC Database Search


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

MMsINC code: MMs01974903

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1\C=N/NC(=O)C(Oc1cc(ccc1)C)C

InChI:

InChI=1/C17H17ClN2O2/c1-12-6-5-8-15(10-12)22-13(2)17(21)20-19-11-14-7-3-4-9-16(14)18/h3-11,13H,1-2H3,(H,20,21)/b19-11-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.445 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.15039	SlogP: 3.56602	Reactive groups: 0

Topological Properties
Globularity: 0.0393432	Sterimol/B1: 2.37004	Sterimol/B2: 4.20331	Sterimol/B3: 4.33578
Sterimol/B4: 4.96799	Sterimol/L: 17.4988

Surface and Volume Properties
Accessible surface: 572.557	Positive charged surface: 297.18	Negative charged surface: 275.377	Volume: 298.375
Hydrophobic surface: 472.07	Hydrophilic surface: 100.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.