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


NCID-ZINC05340902

 MMsINC code: MMs02453319
Type: Neutral
Formula: C25H34O4
SMILES:   O(C(=O)C)C1CC2=CC=C3C4CCC(C(C(OC)=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C25H34O4/c1-15(23(27)28-5)20-8-9-21-19-7-6-17-14-18(29-16(2)26)10-12-24(17,3)22(19)11-13-25(20,21)4/h6-7,11,15,18,20-21H,8-10,12-14H2,1-5H3/t15-,18+,20-,21+,24+,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)=125.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.543 g/mol  logS: -5.7872  SlogP: 5.1464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566096  Sterimol/B1: 3.1969  Sterimol/B2: 4.02612  Sterimol/B3: 4.33922
  Sterimol/B4: 6.5426  Sterimol/L: 18.7474 
 
 Surface and Volume Properties
  Accessible surface: 648.454  Positive charged surface: 459.935  Negative charged surface: 188.519  Volume: 407.5
  Hydrophobic surface: 534.311  Hydrophilic surface: 114.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.