MMsINC Database Search


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MMsINC code: MMs00107871

Type: Tautomer
Formula: C₁₂H₁₅NO₃

SMILES:

O(C)c1ccccc1CN/C(/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/h3-7,13,15H,8H2,1-2H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3504 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.75033	SlogP: 2.0396	Reactive groups: 1

Topological Properties
Globularity: 0.195799	Sterimol/B1: 2.25184	Sterimol/B2: 3.62419	Sterimol/B3: 5.15615
Sterimol/B4: 5.38677	Sterimol/L: 12.5705

Surface and Volume Properties
Accessible surface: 460.965	Positive charged surface: 308.17	Negative charged surface: 152.794	Volume: 218
Hydrophobic surface: 382.028	Hydrophilic surface: 78.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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