MMsINC Database Search


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MMsINC code: MMs00606521

Type: Neutral
Formula: C₁₄H₉NO₅

SMILES:

OC(=O)c1ccc(cc1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H9NO5/c16-13(9-4-6-10(7-5-9)14(17)18)11-2-1-3-12(8-11)15(19)20/h1-8H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3289 kcal/mol

Physical Properties
Molecular Weight: 271.228 g/mol	logS: -4.21732	SlogP: 2.524	Reactive groups: 0

Topological Properties
Globularity: 0.0337903	Sterimol/B1: 2.097	Sterimol/B2: 3.67981	Sterimol/B3: 3.87287
Sterimol/B4: 5.7965	Sterimol/L: 13.8118

Surface and Volume Properties
Accessible surface: 462.063	Positive charged surface: 200.821	Negative charged surface: 261.242	Volume: 232.625
Hydrophobic surface: 250.165	Hydrophilic surface: 211.898

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

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Ions/Tautomers related molecules

MMs00606522
CHEMBRIDGE-ZINC00311546