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


PUBCHEM-ZINC03647484

 MMsINC code: MMs03033179
Type: Neutral
Formula: C10H18N2O5
SMILES:   OC(=O)C(N)CCC(=O)C(N)C(CC(O)=O)C
InChI:   InChI=1/C10H18N2O5/c1-5(4-8(14)15)9(12)7(13)3-2-6(11)10(16)17/h5-6,9H,2-4,11-12H2,1H3,(H,14,15)(H,16,17)/t5-,6-,9+/m1/s1

Download   format file 
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)=41.9739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.263 g/mol  logS: 0.33456  SlogP: -0.8143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0815795  Sterimol/B1: 1.969  Sterimol/B2: 3.93358  Sterimol/B3: 4.55291
  Sterimol/B4: 4.65267  Sterimol/L: 14.9945 
 
 Surface and Volume Properties
  Accessible surface: 469.608  Positive charged surface: 313.193  Negative charged surface: 156.416  Volume: 227.375
  Hydrophobic surface: 147.228  Hydrophilic surface: 322.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.