MMsINC Database Search


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MMsINC code: MMs00685885

Type: Neutral
Formula: C₁₉H₁₃NO₆

SMILES:

Oc1cc2c(cc1C(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O)cccc2

InChI:

InChI=1/C19H13NO6/c21-17-10-14-4-2-1-3-13(14)9-16(17)19(23)26-11-18(22)12-5-7-15(8-6-12)20(24)25/h1-10,21H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.421 kcal/mol

Physical Properties
Molecular Weight: 351.314 g/mol	logS: -6.17202	SlogP: 3.4933	Reactive groups: 0

Topological Properties
Globularity: 0.00236715	Sterimol/B1: 2.29621	Sterimol/B2: 2.45318	Sterimol/B3: 2.50725
Sterimol/B4: 7.31755	Sterimol/L: 19.864

Surface and Volume Properties
Accessible surface: 590.735	Positive charged surface: 273.138	Negative charged surface: 306.526	Volume: 308
Hydrophobic surface: 400.171	Hydrophilic surface: 190.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.