MMsINC Database Search


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

MMsINC code: MMs00822225

Type: Neutral
Formula: C₂₀H₁₄N₂O₇

SMILES:

O(c1ccc(cc1)C(=O)Nc1ccc(O)cc1C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H14N2O7/c23-14-5-10-18(17(11-14)20(25)26)21-19(24)12-1-6-15(7-2-12)29-16-8-3-13(4-9-16)22(27)28/h1-11,23H,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.512 kcal/mol

Physical Properties
Molecular Weight: 394.339 g/mol	logS: -5.53526	SlogP: 4.0432	Reactive groups: 0

Topological Properties
Globularity: 0.0352572	Sterimol/B1: 2.24328	Sterimol/B2: 4.0298	Sterimol/B3: 5.38603
Sterimol/B4: 5.75667	Sterimol/L: 20.2568

Surface and Volume Properties
Accessible surface: 626.366	Positive charged surface: 313.979	Negative charged surface: 312.387	Volume: 335.25
Hydrophobic surface: 376.786	Hydrophilic surface: 249.58

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00822226
CHEMBRIDGE-ZINC04989943