MMsINC Database Search


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

MMsINC code: MMs02822314

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2C(CN)C(OC)=O)cc1

InChI:

InChI=1/C13H16N2O3/c1-17-8-3-4-12-9(5-8)11(7-15-12)10(6-14)13(16)18-2/h3-5,7,10,15H,6,14H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6931 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.73428	SlogP: 1.3918	Reactive groups: 0

Topological Properties
Globularity: 0.138877	Sterimol/B1: 2.47124	Sterimol/B2: 4.06585	Sterimol/B3: 4.3948
Sterimol/B4: 6.60091	Sterimol/L: 14.0373

Surface and Volume Properties
Accessible surface: 489.137	Positive charged surface: 371.273	Negative charged surface: 112.328	Volume: 240.625
Hydrophobic surface: 350.677	Hydrophilic surface: 138.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.