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


NCID-ZINC04742430

 MMsINC code: MMs02399062
Type: Neutral
Formula: C28H34O2
SMILES:   O=C1CCC2(C3C(C4CCC(C(=O)\C=C\c5ccccc5)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C28H34O2/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)26(30)13-8-19-6-4-3-5-7-19/h3-8,13,18,22-25H,9-12,14-17H2,1-2H3/b13-8+/t22-,23+,24-,25-,27-,28+/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)=150.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.578 g/mol  logS: -8.28196  SlogP: 6.417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0959837  Sterimol/B1: 3.17062  Sterimol/B2: 4.67043  Sterimol/B3: 5.09254
  Sterimol/B4: 6.65239  Sterimol/L: 17.2554 
 
 Surface and Volume Properties
  Accessible surface: 658.666  Positive charged surface: 408.525  Negative charged surface: 250.141  Volume: 416.875
  Hydrophobic surface: 559.09  Hydrophilic surface: 99.576
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.