MMsINC Database Search


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

MMsINC code: MMs00107874

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

O(C)c1ccccc1CNC(=O)\C=C(\O)/C

InChI:

InChI=1/C12H15NO3/c1-9(14)7-12(15)13-8-10-5-3-4-6-11(10)16-2/h3-7,14H,8H2,1-2H3,(H,13,15)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.693 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.76865	SlogP: 2.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0912336	Sterimol/B1: 2.49004	Sterimol/B2: 4.49397	Sterimol/B3: 4.7075
Sterimol/B4: 4.91912	Sterimol/L: 13.6554

Surface and Volume Properties
Accessible surface: 461.718	Positive charged surface: 309.59	Negative charged surface: 152.127	Volume: 218.625
Hydrophobic surface: 368.109	Hydrophilic surface: 93.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00107870
ASINEX-ZINC00283215