MMsINC Database Search


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

MMsINC code: MMs02879695

Type: Neutral
Formula: C₂₀H₁₄N₂O₆

SMILES:

O(C(=O)N(c1ccccc1)c1ccccc1)c1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C20H14N2O6/c23-19(24)14-11-12-18(17(13-14)22(26)27)28-20(25)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.454 kcal/mol

Physical Properties
Molecular Weight: 378.34 g/mol	logS: -5.87362	SlogP: 4.6301	Reactive groups: 0

Topological Properties
Globularity: 0.0883422	Sterimol/B1: 2.49216	Sterimol/B2: 3.28325	Sterimol/B3: 4.59609
Sterimol/B4: 9.38021	Sterimol/L: 15.235

Surface and Volume Properties
Accessible surface: 591.973	Positive charged surface: 299.408	Negative charged surface: 292.565	Volume: 331.5
Hydrophobic surface: 421.76	Hydrophilic surface: 170.213

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02879696
PUBCHEM-ZINC02169508