MMsINC Database Search


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

MMsINC code: MMs02609532

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(c1cc(ccc1)C(OC)=O)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H14N2O3/c1-9-7-10(2)16-14(15-9)19-12-6-4-5-11(8-12)13(17)18-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4845 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.6807	SlogP: 2.67234	Reactive groups: 0

Topological Properties
Globularity: 0.115947	Sterimol/B1: 2.36234	Sterimol/B2: 2.36453	Sterimol/B3: 5.65909
Sterimol/B4: 6.1164	Sterimol/L: 15.9283

Surface and Volume Properties
Accessible surface: 513.82	Positive charged surface: 343.531	Negative charged surface: 170.289	Volume: 249
Hydrophobic surface: 449.401	Hydrophilic surface: 64.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.