MMsINC Database Search


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MMsINC code: MMs00070843

Type: Neutral
Formula: C₁₇H₁₂N₂O₆

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N2O6/c1-9-7-11(3-6-15(9)19(22)23)16-18-14-5-4-12(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.569 kcal/mol

Physical Properties
Molecular Weight: 340.291 g/mol	logS: -5.81938	SlogP: 3.07722	Reactive groups: 0

Topological Properties
Globularity: 0.0145747	Sterimol/B1: 2.61818	Sterimol/B2: 2.7171	Sterimol/B3: 3.34265
Sterimol/B4: 6.07725	Sterimol/L: 18.5788

Surface and Volume Properties
Accessible surface: 558.851	Positive charged surface: 272.943	Negative charged surface: 285.908	Volume: 290.625
Hydrophobic surface: 375.342	Hydrophilic surface: 183.509

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.