MMsINC Database Search


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

MMsINC code: MMs00432557

Type: Neutral
Formula: C₂₂H₁₃NO₅

SMILES:

O=C1c2c(cccc2NC(=O)c2ccccc2C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C22H13NO5/c24-19-12-6-1-2-7-13(12)20(25)18-16(19)10-5-11-17(18)23-21(26)14-8-3-4-9-15(14)22(27)28/h1-11H,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.517 kcal/mol

Physical Properties
Molecular Weight: 371.348 g/mol	logS: -5.82439	SlogP: 3.4125	Reactive groups: 0

Topological Properties
Globularity: 0.00708452	Sterimol/B1: 2.39652	Sterimol/B2: 2.84261	Sterimol/B3: 3.63849
Sterimol/B4: 7.92766	Sterimol/L: 16.2371

Surface and Volume Properties
Accessible surface: 585.256	Positive charged surface: 314.765	Negative charged surface: 270.492	Volume: 330.625
Hydrophobic surface: 421.541	Hydrophilic surface: 163.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00432558
ASINEX-ZINC05003093