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MMsINC code: MMs02266007

Type: Tautomer
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CN/C(/O)=C\C(=O)C

InChI:

InChI=1/C13H17NO4/c1-9(15)6-13(16)14-8-10-4-5-11(17-2)12(7-10)18-3/h4-7,14,16H,8H2,1-3H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8532 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.80071	SlogP: 2.0482	Reactive groups: 1

Topological Properties
Globularity: 0.16756	Sterimol/B1: 2.46902	Sterimol/B2: 3.13136	Sterimol/B3: 5.85107
Sterimol/B4: 6.25493	Sterimol/L: 14.3323

Surface and Volume Properties
Accessible surface: 501.522	Positive charged surface: 367.973	Negative charged surface: 133.549	Volume: 243.375
Hydrophobic surface: 407.59	Hydrophilic surface: 93.932

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:

MMs02266006
NCID-ZINC01616552