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


PUBCHEM-ZINC05764460

 MMsINC code: MMs03377970
Type: Neutral
Formula: C25H28O3
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/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)=123.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.496 g/mol  logS: -6.597  SlogP: 5.47387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640101  Sterimol/B1: 2.65706  Sterimol/B2: 4.86261  Sterimol/B3: 4.89782
  Sterimol/B4: 5.23471  Sterimol/L: 19.3895 
 
 Surface and Volume Properties
  Accessible surface: 632.144  Positive charged surface: 402.497  Negative charged surface: 229.647  Volume: 377.125
  Hydrophobic surface: 538.147  Hydrophilic surface: 93.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.