MMsINC Database Search


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

MMsINC code: MMs01718019

Type: Ionized
Formula: C₁₉H₁₆NO₅-

SMILES:

o1c2c(nc1/C(=C/c1cccc(OC)c1OC)/CC(=O)[O-])cccc2

InChI:

InChI=1/C19H17NO5/c1-23-16-9-5-6-12(18(16)24-2)10-13(11-17(21)22)19-20-14-7-3-4-8-15(14)25-19/h3-10H,11H2,1-2H3,(H,21,22)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8281 kcal/mol

Physical Properties
Molecular Weight: 338.339 g/mol	logS: -4.34255	SlogP: 2.5256	Reactive groups: 0

Topological Properties
Globularity: 0.0838246	Sterimol/B1: 3.13236	Sterimol/B2: 3.48443	Sterimol/B3: 3.85144
Sterimol/B4: 6.56136	Sterimol/L: 17.1024

Surface and Volume Properties
Accessible surface: 585.864	Positive charged surface: 369.09	Negative charged surface: 216.774	Volume: 316.625
Hydrophobic surface: 464.461	Hydrophilic surface: 121.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01718018
ENAMINE-ZINC07000961