MMsINC Database Search


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

MMsINC code: MMs02691706

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H13NO3/c1-19-15(18)11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)17/h2-10,17H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3916 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.3294	SlogP: 2.9294	Reactive groups: 0

Topological Properties
Globularity: 0.0164842	Sterimol/B1: 2.49638	Sterimol/B2: 2.74068	Sterimol/B3: 3.04375
Sterimol/B4: 4.75608	Sterimol/L: 17.1717

Surface and Volume Properties
Accessible surface: 501.889	Positive charged surface: 321.249	Negative charged surface: 180.64	Volume: 245.625
Hydrophobic surface: 410.983	Hydrophilic surface: 90.906

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.