MMsINC Database Search


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

MMsINC code: MMs00157639

Type: Neutral
Formula: C₂₁H₁₂N₂O₇

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1ccc(cc1)C(
O)=O

InChI:

InChI=1/C21H12N2O7/c24-19-17-10-9-16(30-15-7-5-14(6-8-15)23(28)29)11-18(17)20(25)22(19)13-3-1-12(2-4-13)21(26)27/h1-11H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.702 kcal/mol

Physical Properties
Molecular Weight: 404.334 g/mol	logS: -6.30093	SlogP: 3.8859	Reactive groups: 0

Topological Properties
Globularity: 0.0498901	Sterimol/B1: 3.44263	Sterimol/B2: 4.03852	Sterimol/B3: 4.56386
Sterimol/B4: 4.86615	Sterimol/L: 21.0467

Surface and Volume Properties
Accessible surface: 615.368	Positive charged surface: 282.552	Negative charged surface: 332.816	Volume: 339.25
Hydrophobic surface: 368.623	Hydrophilic surface: 246.745

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

MMs00157640
ASINEX-ZINC00763014