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MMsINC code: MMs01228183

Type: Tautomer
Formula: C₁₅H₁₃NO₃

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H13NO3/c1-19-14-7-5-11(6-8-14)10-16-13-4-2-3-12(9-13)15(17)18/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3301 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.3294	SlogP: 3.144	Reactive groups: 0

Topological Properties
Globularity: 0.0228816	Sterimol/B1: 2.5328	Sterimol/B2: 3.16863	Sterimol/B3: 3.26936
Sterimol/B4: 5.32552	Sterimol/L: 17.1054

Surface and Volume Properties
Accessible surface: 502.746	Positive charged surface: 314.357	Negative charged surface: 188.39	Volume: 244.5
Hydrophobic surface: 378.591	Hydrophilic surface: 124.155

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01228182
ENAMINE-ZINC00295965