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


PUBCHEM-ZINC05158116

 MMsINC code: MMs03214443
Type: Neutral
Formula: C29H34O2
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)CC3)Cc1ccc(cc1)C)C#CC
InChI:   InChI=1/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29+/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)=161.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.589 g/mol  logS: -6.65991  SlogP: 5.724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135452  Sterimol/B1: 2.1551  Sterimol/B2: 3.31275  Sterimol/B3: 5.59141
  Sterimol/B4: 8.02341  Sterimol/L: 18.2144 
 
 Surface and Volume Properties
  Accessible surface: 672.318  Positive charged surface: 441.742  Negative charged surface: 230.576  Volume: 429.625
  Hydrophobic surface: 562.613  Hydrophilic surface: 109.705
 
 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.