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MMsINC code: MMs01076518

Type: Tautomer
Formula: C₁₇H₁₄N₂O₇

SMILES:

O(C)c1ccc(cc1NC(=O)CC(=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/h2-8H,9H2,1H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.132 kcal/mol

Physical Properties
Molecular Weight: 358.306 g/mol	logS: -4.37815	SlogP: 2.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0111929	Sterimol/B1: 2.40748	Sterimol/B2: 2.52284	Sterimol/B3: 3.02784
Sterimol/B4: 9.07903	Sterimol/L: 18.0593

Surface and Volume Properties
Accessible surface: 590.093	Positive charged surface: 329.723	Negative charged surface: 260.369	Volume: 306
Hydrophobic surface: 341.335	Hydrophilic surface: 248.758

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

search links for this molecule:

Parent related molecule:

MMs01076517
CHEMSTAR-ZINC00822256