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MMsINC code: MMs01654217

Type: Neutral
Formula: C₁₉H₂₀N₂O₇

SMILES:

O(C(=O)c1cccc([N+](=O)[O-])c1C)CC(=O)c1c(C(OCC)=O)c([nH]c1C)
C

InChI:

InChI=1/C19H20N2O7/c1-5-27-19(24)17-12(4)20-11(3)16(17)15(22)9-28-18(23)13-7-6-8-14(10(13)2)21(25)26/h6-8,20H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.423 kcal/mol

Physical Properties
Molecular Weight: 388.376 g/mol	logS: -4.5955	SlogP: 3.06456	Reactive groups: 0

Topological Properties
Globularity: 0.0867146	Sterimol/B1: 2.4714	Sterimol/B2: 3.66154	Sterimol/B3: 4.92884
Sterimol/B4: 10.4529	Sterimol/L: 18.383

Surface and Volume Properties
Accessible surface: 663.113	Positive charged surface: 367.461	Negative charged surface: 295.652	Volume: 349.5
Hydrophobic surface: 448.659	Hydrophilic surface: 214.454

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.