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


NCID-ZINC01691690

 MMsINC code: MMs02323700
Type: Ionized
Formula: C10H13O2-
SMILES:   O=C([O-])C(CC=C)C1CCC=C1
InChI:   InChI=1/C10H14O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h2-3,6,8-9H,1,4-5,7H2,(H,11,12)/p-1/t8-,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)=19.2062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.212 g/mol  logS: -1.73009  SlogP: 0.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101117  Sterimol/B1: 2.98799  Sterimol/B2: 3.06189  Sterimol/B3: 3.56393
  Sterimol/B4: 4.40974  Sterimol/L: 11.8169 
 
 Surface and Volume Properties
  Accessible surface: 372.134  Positive charged surface: 216.34  Negative charged surface: 155.794  Volume: 175.125
  Hydrophobic surface: 228.864  Hydrophilic surface: 143.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02323699
NCID-ZINC01691690