MMsINC Database Search


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MMsINC code: MMs01083947

Type: Neutral
Formula: C₂₂H₁₂N₂O₉

SMILES:

O(c1ccc([N+](=O)[O-])cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(cc(c1)C
(O)=O)C(O)=O

InChI:

InChI=1/C22H12N2O9/c25-19-17-6-5-16(33-15-3-1-13(2-4-15)24(31)32)10-18(17)20(26)23(19)14-8-11(21(27)28)7-12(9-14)22(29)30/h1-10H,(H,27,28)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.163 kcal/mol

Physical Properties
Molecular Weight: 448.343 g/mol	logS: -6.27033	SlogP: 3.5841	Reactive groups: 0

Topological Properties
Globularity: 0.0547365	Sterimol/B1: 3.65064	Sterimol/B2: 5.09386	Sterimol/B3: 5.15174
Sterimol/B4: 5.50761	Sterimol/L: 19.9497

Surface and Volume Properties
Accessible surface: 667.635	Positive charged surface: 308.672	Negative charged surface: 358.963	Volume: 363.875
Hydrophobic surface: 320.669	Hydrophilic surface: 346.966

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01083948
CHEMSTAR-ZINC03144055