logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00461555

 MMsINC code: MMs02687300
Type: Neutral
Formula: C14H19NO3
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C14H19NO3/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=37.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -3.36623  SlogP: 3.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426852  Sterimol/B1: 2.43113  Sterimol/B2: 2.48296  Sterimol/B3: 4.47703
  Sterimol/B4: 4.98096  Sterimol/L: 17.4679 
 
 Surface and Volume Properties
  Accessible surface: 505.597  Positive charged surface: 333.532  Negative charged surface: 172.065  Volume: 252.875
  Hydrophobic surface: 323.345  Hydrophilic surface: 182.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02687301
PUBCHEM-ZINC00461555