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


PUBCHEM-ZINC06228992

 MMsINC code: MMs03624041
Type: Neutral
Formula: C7H13NO3
SMILES:   O(CCN1CCC1C(O)=O)C
InChI:   InChI=1/C7H13NO3/c1-11-5-4-8-3-2-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)/t6-/m0/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)=42.2828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.02248  SlogP: -0.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114049  Sterimol/B1: 2.59397  Sterimol/B2: 3.45883  Sterimol/B3: 3.47339
  Sterimol/B4: 3.77176  Sterimol/L: 11.7918 
 
 Surface and Volume Properties
  Accessible surface: 366.519  Positive charged surface: 215.901  Negative charged surface: 55.1158  Volume: 157.25
  Hydrophobic surface: 256.612  Hydrophilic surface: 109.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.