MMsINC Database Search


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

MMsINC code: MMs00795212

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C19H15NO5/c1-12(21)24-14-8-9-16-15(11-14)19(22)25-18(20-16)10-7-13-5-3-4-6-17(13)23-2/h3-11H,1-2H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3106 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -5.42488	SlogP: 3.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0108733	Sterimol/B1: 2.83144	Sterimol/B2: 3.47965	Sterimol/B3: 4.37915
Sterimol/B4: 5.61448	Sterimol/L: 19.3373

Surface and Volume Properties
Accessible surface: 599.895	Positive charged surface: 354.074	Negative charged surface: 245.821	Volume: 311.125
Hydrophobic surface: 477.044	Hydrophilic surface: 122.851

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.