MMsINC Database Search


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

MMsINC code: MMs02633815

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O1C(C)C(N=C1c1ccccc1)C(OC)=O

InChI:

InChI=1/C12H13NO3/c1-8-10(12(14)15-2)13-11(16-8)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.729 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.7456	SlogP: 1.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0554505	Sterimol/B1: 2.15019	Sterimol/B2: 2.50443	Sterimol/B3: 4.41752
Sterimol/B4: 5.78267	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 440.494	Positive charged surface: 291.401	Negative charged surface: 149.093	Volume: 211.5
Hydrophobic surface: 359.595	Hydrophilic surface: 80.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.