MMsINC Database Search


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

MMsINC code: MMs02268287

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O(C)C1=C(C)C(=O)c2nc(ccc2C1=O)C

InChI:

InChI=1/C12H11NO3/c1-6-4-5-8-9(13-6)10(14)7(2)12(16-3)11(8)15/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9449 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -1.96089	SlogP: 1.68942	Reactive groups: 1

Topological Properties
Globularity: 0.0307235	Sterimol/B1: 2.66627	Sterimol/B2: 2.91368	Sterimol/B3: 3.9324
Sterimol/B4: 4.88505	Sterimol/L: 12.9197

Surface and Volume Properties
Accessible surface: 417.504	Positive charged surface: 269.717	Negative charged surface: 147.788	Volume: 202.25
Hydrophobic surface: 321.641	Hydrophilic surface: 95.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.