MMsINC Database Search


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MMsINC code: MMs03329533

Type: Tautomer
Formula: C₁₁H₁₂N₂O₅

SMILES:

Oc1cc(O)ccc1C(=O)NN/C(/O)=C\C(=O)C

InChI:

InChI=1/C11H12N2O5/c1-6(14)4-10(17)12-13-11(18)8-3-2-7(15)5-9(8)16/h2-5,12,15-17H,1H3,(H,13,18)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2206 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -1.07897	SlogP: 0.3206	Reactive groups: 1

Topological Properties
Globularity: 0.00688962	Sterimol/B1: 2.3224	Sterimol/B2: 2.39662	Sterimol/B3: 3.67684
Sterimol/B4: 4.9476	Sterimol/L: 15.7329

Surface and Volume Properties
Accessible surface: 465.274	Positive charged surface: 268.026	Negative charged surface: 197.248	Volume: 218.75
Hydrophobic surface: 257.744	Hydrophilic surface: 207.53

Pharmacophoric Properties
Hydrogen bond donors: 6	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:

MMs03329532
PUBCHEM-ZINC05631652