MMsINC Database Search


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

MMsINC code: MMs00302384

Type: Neutral
Formula: C₁₉H₁₃NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)\C=C\c1ccc(cc1)C=O

InChI:

InChI=1/C19H13NO5/c1-12(22)24-15-7-8-17-16(10-15)19(23)25-18(20-17)9-6-13-2-4-14(11-21)5-3-13/h2-11H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7068 kcal/mol

Physical Properties
Molecular Weight: 335.315 g/mol	logS: -5.38061	SlogP: 3.3382	Reactive groups: 1

Topological Properties
Globularity: 0.00891358	Sterimol/B1: 2.79555	Sterimol/B2: 3.33862	Sterimol/B3: 4.04043
Sterimol/B4: 4.70357	Sterimol/L: 20.5113

Surface and Volume Properties
Accessible surface: 595.895	Positive charged surface: 314.555	Negative charged surface: 281.34	Volume: 304.75
Hydrophobic surface: 413.015	Hydrophilic surface: 182.88

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.