MMsINC Database Search


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

MMsINC code: MMs00279523

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)CNC(=O)c1cc(ccc1)C)CC

InChI:

InChI=1/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0443 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.74031	SlogP: 1.28792	Reactive groups: 1

Topological Properties
Globularity: 0.0112068	Sterimol/B1: 2.3757	Sterimol/B2: 2.51171	Sterimol/B3: 3.67003
Sterimol/B4: 4.69923	Sterimol/L: 16.7792

Surface and Volume Properties
Accessible surface: 469.051	Positive charged surface: 297.01	Negative charged surface: 172.041	Volume: 220
Hydrophobic surface: 357.424	Hydrophilic surface: 111.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.