MMsINC Database Search


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

MMsINC code: MMs03386388

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

Oc1ccc(cc1)\C=C\1/N=C(C)C(C(OCC)=O)C/1=O

InChI:

InChI=1/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-4-6-11(17)7-5-10/h4-8,13,17H,3H2,1-2H3/b12-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7331 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.97339	SlogP: 1.956	Reactive groups: 1

Topological Properties
Globularity: 0.0430914	Sterimol/B1: 2.16665	Sterimol/B2: 2.99004	Sterimol/B3: 3.13269
Sterimol/B4: 9.30952	Sterimol/L: 13.2067

Surface and Volume Properties
Accessible surface: 516.265	Positive charged surface: 329.954	Negative charged surface: 186.311	Volume: 258.875
Hydrophobic surface: 373.924	Hydrophilic surface: 142.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.