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


PUBCHEM-ZINC03875212

 MMsINC code: MMs03082848
Type: Neutral
Formula: C15H20O4
SMILES:   O1c2c(CCC1(CC(O)=O)C)c(C)c(O)c(C)c2C
InChI:   InChI=1/C15H20O4/c1-8-9(2)14-11(10(3)13(8)18)5-6-15(4,19-14)7-12(16)17/h18H,5-7H2,1-4H3,(H,16,17)/t15-/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)=63.7555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.14533  SlogP: 2.87583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947086  Sterimol/B1: 2.6037  Sterimol/B2: 3.34687  Sterimol/B3: 3.43114
  Sterimol/B4: 7.07748  Sterimol/L: 12.926 
 
 Surface and Volume Properties
  Accessible surface: 470.497  Positive charged surface: 319.065  Negative charged surface: 151.432  Volume: 257.75
  Hydrophobic surface: 336.866  Hydrophilic surface: 133.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03082849
PUBCHEM-ZINC03875212