MMsINC Database Search


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

MMsINC code: MMs03801346

Type: Neutral
Formula: C₁₄H₇NO₆

SMILES:

O1c2c(cc(cc2)C(O)=O)C(=O)c2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C14H7NO6/c16-13-9-5-7(14(17)18)1-3-11(9)21-12-4-2-8(15(19)20)6-10(12)13/h1-6H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1319 kcal/mol

Physical Properties
Molecular Weight: 285.211 g/mol	logS: -4.76627	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.00454856	Sterimol/B1: 2.23358	Sterimol/B2: 2.41956	Sterimol/B3: 3.18157
Sterimol/B4: 5.26816	Sterimol/L: 15.967

Surface and Volume Properties
Accessible surface: 456.698	Positive charged surface: 202.733	Negative charged surface: 253.965	Volume: 229
Hydrophobic surface: 243.839	Hydrophilic surface: 212.859

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

MMs03801347
PUBCHEM-ZINC06567358