MMsINC Database Search


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MMsINC code: MMs00333151

Type: Neutral
Formula: C₁₈H₁₂N₂O₆

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H12N2O6/c1-11(21)25-14-7-8-16-15(10-14)18(22)26-17(19-16)9-4-12-2-5-13(6-3-12)20(23)24/h2-10H,1H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8697 kcal/mol

Physical Properties
Molecular Weight: 352.302 g/mol	logS: -6.16473	SlogP: 3.4339	Reactive groups: 0

Topological Properties
Globularity: 0.00888758	Sterimol/B1: 2.79639	Sterimol/B2: 3.33986	Sterimol/B3: 4.03451
Sterimol/B4: 4.7077	Sterimol/L: 20.9429

Surface and Volume Properties
Accessible surface: 599.229	Positive charged surface: 272.369	Negative charged surface: 326.86	Volume: 304.875
Hydrophobic surface: 397.015	Hydrophilic surface: 202.214

Pharmacophoric Properties
Hydrogen bond donors: 0	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.