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


NCID-ZINC01602032

 MMsINC code: MMs02254912
Type: Neutral
Formula: C7H10O3
SMILES:   O=C1CCC(C(O)=O)C1C
InChI:   InChI=1/C7H10O3/c1-4-5(7(9)10)2-3-6(4)8/h4-5H,2-3H2,1H3,(H,9,10)/t4-,5-/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)=11.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.154 g/mol  logS: 0.00957  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238616  Sterimol/B1: 2.51379  Sterimol/B2: 2.56509  Sterimol/B3: 3.5086
  Sterimol/B4: 5.47385  Sterimol/L: 9.19652 
 
 Surface and Volume Properties
  Accessible surface: 310.11  Positive charged surface: 195.398  Negative charged surface: 114.712  Volume: 133.875
  Hydrophobic surface: 166.415  Hydrophilic surface: 143.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02254913
NCID-ZINC01602032