MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03202081

Type: Tautomer
Formula: C₁₃H₁₅NO₅

SMILES:

Oc1ccc(cc1)C(N\C(=C/C(OC)=O)\C)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/b8-7+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2159 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.74617	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.0796229	Sterimol/B1: 2.75098	Sterimol/B2: 3.51184	Sterimol/B3: 4.46896
Sterimol/B4: 5.30318	Sterimol/L: 15.8354

Surface and Volume Properties
Accessible surface: 493.233	Positive charged surface: 314.279	Negative charged surface: 178.954	Volume: 244
Hydrophobic surface: 319.618	Hydrophilic surface: 173.615

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03202080
PUBCHEM-ZINC05114017