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


NCID-ZINC01570439

 MMsINC code: MMs02230773
Type: Neutral
Formula: C15H22O4
SMILES:   O1CC23C(C2)(C(O)(C2C(CC(C2)(C)C)C3O)C)C1=O
InChI:   InChI=1/C15H22O4/c1-12(2)4-8-9(5-12)13(3,18)15-6-14(15,10(8)16)7-19-11(15)17/h8-10,16,18H,4-7H2,1-3H3/t8-,9+,10-,13-,14+,15-/m1/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)=94.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.40176  SlogP: 1.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243184  Sterimol/B1: 2.46029  Sterimol/B2: 3.40592  Sterimol/B3: 4.76444
  Sterimol/B4: 5.47542  Sterimol/L: 11.5376 
 
 Surface and Volume Properties
  Accessible surface: 440.767  Positive charged surface: 312.348  Negative charged surface: 128.419  Volume: 255.5
  Hydrophobic surface: 245.969  Hydrophilic surface: 194.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.