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


PUBCHEM-ZINC02531958

 MMsINC code: MMs02895514
Type: Neutral
Formula: C15H20N2O5
SMILES:   O1CCN(CC1)CC(O)Cn1c2c(occ2)cc1C(OC)=O
InChI:   InChI=1/C15H20N2O5/c1-20-15(19)13-8-14-12(2-5-22-14)17(13)10-11(18)9-16-3-6-21-7-4-16/h2,5,8,11,18H,3-4,6-7,9-10H2,1H3/t11-/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)=78.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.334 g/mol  logS: -1.65772  SlogP: 0.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109376  Sterimol/B1: 2.13021  Sterimol/B2: 2.73849  Sterimol/B3: 4.45155
  Sterimol/B4: 9.23625  Sterimol/L: 14.0272 
 
 Surface and Volume Properties
  Accessible surface: 527.688  Positive charged surface: 386.345  Negative charged surface: 141.343  Volume: 289.625
  Hydrophobic surface: 431.15  Hydrophilic surface: 96.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02895515
PUBCHEM-ZINC02531958