MMsINC Database Search


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

MMsINC code: MMs01237228

Type: Neutral
Formula: C₂₁H₁₄N₂O₄

SMILES:

O1c2c(C=C(c3nn(cc3\C=C\C(O)=O)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.99 kcal/mol

Physical Properties
Molecular Weight: 358.353 g/mol	logS: -5.33054	SlogP: 3.4297	Reactive groups: 0

Topological Properties
Globularity: 0.00301214	Sterimol/B1: 2.26833	Sterimol/B2: 2.56619	Sterimol/B3: 3.62521
Sterimol/B4: 9.31683	Sterimol/L: 17.473

Surface and Volume Properties
Accessible surface: 598.995	Positive charged surface: 283.219	Negative charged surface: 315.776	Volume: 328.75
Hydrophobic surface: 415.76	Hydrophilic surface: 183.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01237229
ENAMINE-ZINC00999113