MMsINC Database Search


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

MMsINC code: MMs01156796

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(C)c1cc2c(cc1)/C(=N/OC(=O)C)/CCC2

InChI:

InChI=1/C13H15NO3/c1-9(15)17-14-13-5-3-4-10-8-11(16-2)6-7-12(10)13/h6-8H,3-5H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4158 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.85187	SlogP: 2.29867	Reactive groups: 0

Topological Properties
Globularity: 0.0277865	Sterimol/B1: 2.91103	Sterimol/B2: 2.94091	Sterimol/B3: 3.01281
Sterimol/B4: 6.68309	Sterimol/L: 14.87

Surface and Volume Properties
Accessible surface: 462.922	Positive charged surface: 321.441	Negative charged surface: 141.481	Volume: 226.375
Hydrophobic surface: 396.47	Hydrophilic surface: 66.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules: no related molecules available.