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MMsINC code: MMs01076520

Type: Tautomer
Formula: C₁₇H₁₄N₂O₇

SMILES:

O(C)c1ccc(cc1NC(=O)\C=C(/O)\c1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C17H14N2O7/c1-26-15-7-4-11(17(22)23)8-13(15)18-16(21)9-14(20)10-2-5-12(6-3-10)19(24)25/h2-9,20H,1H3,(H,18,21)(H,22,23)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.322 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -4.34478	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 0.0133608	Sterimol/B1: 2.43687	Sterimol/B2: 2.46579	Sterimol/B3: 3.03664
Sterimol/B4: 8.90829	Sterimol/L: 18.1511

Surface and Volume Properties
Accessible surface: 586.969	Positive charged surface: 317.928	Negative charged surface: 269.041	Volume: 306
Hydrophobic surface: 330.915	Hydrophilic surface: 256.054

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01076517
CHEMSTAR-ZINC00822256