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MMsINC code: MMs00664143

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1OC

InChI:

InChI=1/C17H16N2O7/c1-25-14-8-12(17(21)22)13(9-15(14)26-2)18-16(20)7-10-3-5-11(6-4-10)19(23)24/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.666 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.27673	SlogP: 2.49137	Reactive groups: 0

Topological Properties
Globularity: 0.0609235	Sterimol/B1: 3.07422	Sterimol/B2: 4.47828	Sterimol/B3: 5.17368
Sterimol/B4: 6.50147	Sterimol/L: 17.4527

Surface and Volume Properties
Accessible surface: 597.569	Positive charged surface: 380.706	Negative charged surface: 216.863	Volume: 310
Hydrophobic surface: 387.387	Hydrophilic surface: 210.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00664144
CHEMBRIDGE-ZINC01119611