MMsINC Database Search


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MMsINC code: MMs01243335

Type: Tautomer
Formula: C₉H₉NO₃

SMILES:

Oc1ccccc1\C=N\CC(O)=O

InChI:

InChI=1/C9H9NO3/c11-8-4-2-1-3-7(8)5-10-6-9(12)13/h1-5,11H,6H2,(H,12,13)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9778 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.11965	SlogP: 0.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0532488	Sterimol/B1: 2.89775	Sterimol/B2: 2.90014	Sterimol/B3: 3.3261
Sterimol/B4: 4.84525	Sterimol/L: 12.8196

Surface and Volume Properties
Accessible surface: 382.658	Positive charged surface: 243.739	Negative charged surface: 138.919	Volume: 167.25
Hydrophobic surface: 228.867	Hydrophilic surface: 153.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01243334
ENAMINE-ZINC01681594