MMsINC Database Search


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

MMsINC code: MMs01973597

Type: Neutral
Formula: C₁₄H₉NO₇

SMILES:

o1c(ccc1C=C(C(O)=O)C(O)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H9NO7/c16-13(17)10(14(18)19)7-8-5-6-12(22-8)9-3-1-2-4-11(9)15(20)21/h1-7H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9414 kcal/mol

Physical Properties
Molecular Weight: 303.226 g/mol	logS: -4.80251	SlogP: 2.4074	Reactive groups: 0

Topological Properties
Globularity: 0.135787	Sterimol/B1: 2.38895	Sterimol/B2: 3.74254	Sterimol/B3: 4.95038
Sterimol/B4: 5.84596	Sterimol/L: 14.4914

Surface and Volume Properties
Accessible surface: 492.606	Positive charged surface: 252.782	Negative charged surface: 239.824	Volume: 248.375
Hydrophobic surface: 262.103	Hydrophilic surface: 230.503

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

MMs01973598
IFLAB-ZINC00091376