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


NCID-ZINC04901041

 MMsINC code: MMs02415379
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)\C=C/C=C\C=C/C=C\C
InChI:   InChI=1/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H,1H3,(H,11,12)/b3-2-,5-4-,7-6-,9-8-

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)=61.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -3.81117  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734751  Sterimol/B1: 2.40248  Sterimol/B2: 2.40401  Sterimol/B3: 3.01072
  Sterimol/B4: 3.69737  Sterimol/L: 14.7076 
 
 Surface and Volume Properties
  Accessible surface: 395.203  Positive charged surface: 205.315  Negative charged surface: 189.888  Volume: 175.75
  Hydrophobic surface: 284.592  Hydrophilic surface: 110.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02415380
NCID-ZINC04901041