MMsINC Database Search


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

MMsINC code: MMs00024134

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O=C1NC=C(C=C1)C(OCc1ccccc1)=O

InChI:

InChI=1/C13H11NO3/c15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3383 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -2.876	SlogP: 1.5661	Reactive groups: 0

Topological Properties
Globularity: 0.0729524	Sterimol/B1: 3.37679	Sterimol/B2: 3.61706	Sterimol/B3: 3.62024
Sterimol/B4: 5.09538	Sterimol/L: 14.6112

Surface and Volume Properties
Accessible surface: 454.263	Positive charged surface: 242.71	Negative charged surface: 211.553	Volume: 216.25
Hydrophobic surface: 331.733	Hydrophilic surface: 122.53

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.