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


NCID-ZINC05023605

 MMsINC code: MMs02429283
Type: Neutral
Formula: C10H17ClN2O3
SMILES:   ClCCNC(=O)NC1CC(CCC1)C(O)=O
InChI:   InChI=1/C10H17ClN2O3/c11-4-5-12-10(16)13-8-3-1-2-7(6-8)9(14)15/h7-8H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-/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)=-11.3137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.71 g/mol  logS: -1.07785  SlogP: 1.1678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114121  Sterimol/B1: 2.21779  Sterimol/B2: 2.79188  Sterimol/B3: 4.84349
  Sterimol/B4: 5.30274  Sterimol/L: 15.0074 
 
 Surface and Volume Properties
  Accessible surface: 466.018  Positive charged surface: 298.124  Negative charged surface: 167.894  Volume: 223.125
  Hydrophobic surface: 248.778  Hydrophilic surface: 217.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02429284
NCID-ZINC05023605