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


PUBCHEM-ZINC05133448

 MMsINC code: MMs03208366
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1N(CC1N)CC1CCC(CC1)C(O)=O
InChI:   InChI=1/C11H18N2O3/c12-9-6-13(10(9)14)5-7-1-3-8(4-2-7)11(15)16/h7-9H,1-6,12H2,(H,15,16)/t7-,8+,9-/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)=46.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.28189  SlogP: 0.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140204  Sterimol/B1: 2.45968  Sterimol/B2: 3.21266  Sterimol/B3: 3.82377
  Sterimol/B4: 5.94906  Sterimol/L: 12.2664 
 
 Surface and Volume Properties
  Accessible surface: 420.722  Positive charged surface: 260.016  Negative charged surface: 105.672  Volume: 216.375
  Hydrophobic surface: 221.943  Hydrophilic surface: 198.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03208367
PUBCHEM-ZINC05133448