MMsINC Database Search


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

MMsINC code: MMs03217572

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1C2C1c1c(ccc3ncccc13)C(O)C2O

InChI:

InChI=1/C13H11NO3/c15-10-7-3-4-8-6(2-1-5-14-8)9(7)12-13(17-12)11(10)16/h1-5,10-13,15-16H/t10-,11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1901 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -1.95578	SlogP: 1.2736	Reactive groups: 1

Topological Properties
Globularity: 0.0786161	Sterimol/B1: 3.29584	Sterimol/B2: 3.39133	Sterimol/B3: 3.47733
Sterimol/B4: 5.70531	Sterimol/L: 11.8945

Surface and Volume Properties
Accessible surface: 399.345	Positive charged surface: 245.425	Negative charged surface: 148.384	Volume: 206.125
Hydrophobic surface: 275.959	Hydrophilic surface: 123.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.