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MMsINC code: MMs00572899

Type: Neutral
Formula: C₁₇H₁₄N₂O₇

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(O)=O

InChI:

InChI=1/C17H14N2O7/c20-16(21)8-13(10-4-5-14-15(7-10)26-9-25-14)18-17(22)11-2-1-3-12(6-11)19(23)24/h1-7,13H,8-9H2,(H,18,22)(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9269 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -3.922	SlogP: 2.3648	Reactive groups: 0

Topological Properties
Globularity: 0.10888	Sterimol/B1: 2.66647	Sterimol/B2: 4.85857	Sterimol/B3: 5.34529
Sterimol/B4: 6.78005	Sterimol/L: 16.4472

Surface and Volume Properties
Accessible surface: 577.67	Positive charged surface: 302.423	Negative charged surface: 275.247	Volume: 305.125
Hydrophobic surface: 323.816	Hydrophilic surface: 253.854

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00572900
CHEMBLOCK-ZINC04718025