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


PUBCHEM-ZINC06495013

 MMsINC code: MMs03767659
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(C=C3C(C2)(CCCC3C)C)C(O)(CO)C1=O
InChI:   InChI=1/C15H22O4/c1-9-4-3-5-14(2)7-12-11(6-10(9)14)15(18,8-16)13(17)19-12/h6,9,11-12,16,18H,3-5,7-8H2,1-2H3/t9-,11-,12+,14+,15+/m0/s1

Download   format file 
Drug Similarity  |  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)=102.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -3.04176  SlogP: 1.4078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22372  Sterimol/B1: 2.28983  Sterimol/B2: 3.16761  Sterimol/B3: 4.24818
  Sterimol/B4: 7.3594  Sterimol/L: 11.8695 
 
 Surface and Volume Properties
  Accessible surface: 438.994  Positive charged surface: 312.841  Negative charged surface: 126.153  Volume: 254.375
  Hydrophobic surface: 272.086  Hydrophilic surface: 166.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.