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MMsINC code: MMs02293043

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-8,11,14H,1-2H3,(H,15,16)/b13-7-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.742 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.8504	SlogP: 1.9203	Reactive groups: 0

Topological Properties
Globularity: 0.216612	Sterimol/B1: 2.22839	Sterimol/B2: 4.22014	Sterimol/B3: 4.22417
Sterimol/B4: 5.2968	Sterimol/L: 11.1879

Surface and Volume Properties
Accessible surface: 424.046	Positive charged surface: 264.932	Negative charged surface: 159.115	Volume: 214.875
Hydrophobic surface: 252.698	Hydrophilic surface: 171.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs02293042
NCID-ZINC01654229