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MMsINC code: MMs00557921

Type: Neutral
Formula: C₁₇H₁₆N₂O₈

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C17H16N2O8/c1-25-13-5-4-9(6-12(13)19(23)24)16(20)18-11-8-15(27-3)14(26-2)7-10(11)17(21)22/h4-8H,1-3H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.567 kcal/mol

Physical Properties
Molecular Weight: 376.321 g/mol	logS: -4.26564	SlogP: 2.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0232099	Sterimol/B1: 2.64178	Sterimol/B2: 3.71304	Sterimol/B3: 4.46997
Sterimol/B4: 7.34396	Sterimol/L: 18.2168

Surface and Volume Properties
Accessible surface: 598.602	Positive charged surface: 403.927	Negative charged surface: 194.675	Volume: 319.375
Hydrophobic surface: 392.922	Hydrophilic surface: 205.68

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

MMs00557922
CHEMBLOCK-ZINC04575575