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


NCID-ZINC04982963

 MMsINC code: MMs02423496
Type: Neutral
Formula: C15H16O5
SMILES:   O1CC12C13C(C=C(C1COC2=O)C(O)=O)C(C)C(=C3)C
InChI:   InChI=1/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10+,11+,14-,15+/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)=164.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -1.93877  SlogP: 1.1516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234782  Sterimol/B1: 2.32975  Sterimol/B2: 3.81062  Sterimol/B3: 3.91863
  Sterimol/B4: 6.52749  Sterimol/L: 12.201 
 
 Surface and Volume Properties
  Accessible surface: 441.152  Positive charged surface: 271.863  Negative charged surface: 169.289  Volume: 245.625
  Hydrophobic surface: 256.321  Hydrophilic surface: 184.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02423497
NCID-ZINC04982963