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


NCID-ZINC05721813

 MMsINC code: MMs02488890
Type: Neutral
Formula: C15H24O4
SMILES:   O1C2C(CC3(C(C(C2)C)C(O)CC3O)C)C(C)C1=O
InChI:   InChI=1/C15H24O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12-,13-,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)=129.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.353 g/mol  logS: -1.8769  SlogP: 1.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.458587  Sterimol/B1: 2.50736  Sterimol/B2: 2.76823  Sterimol/B3: 5.76988
  Sterimol/B4: 7.48368  Sterimol/L: 10.7911 
 
 Surface and Volume Properties
  Accessible surface: 448.11  Positive charged surface: 311.752  Negative charged surface: 136.357  Volume: 260
  Hydrophobic surface: 245.755  Hydrophilic surface: 202.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.