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


PUBCHEM-ZINC06037972

 MMsINC code: MMs03508055
Type: Neutral
Formula: C25H36O3
SMILES:   O1C2(C3CC=C(C4C(CC3(CC2)C)C(=CC4=O)C)CO)C(CC1C=C(C)C)C
InChI:   InChI=1/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,17,19-20,22-23,26H,7-9,12-14H2,1-5H3/b18-6+/t17-,19-,20+,22+,23-,24+,25+/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)=265.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -4.55284  SlogP: 5.0066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121307  Sterimol/B1: 1.98368  Sterimol/B2: 2.33924  Sterimol/B3: 5.78493
  Sterimol/B4: 7.85073  Sterimol/L: 16.9501 
 
 Surface and Volume Properties
  Accessible surface: 626.594  Positive charged surface: 429.52  Negative charged surface: 197.074  Volume: 398.75
  Hydrophobic surface: 494.073  Hydrophilic surface: 132.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.