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


NCID-ZINC05812809

 MMsINC code: MMs02501786
Type: Neutral
Formula: C20H28O3
SMILES:   O1C(CC(OC)=CC1=O)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C20H28O3/c1-14(11-17-12-16(22-5)13-19(21)23-17)8-9-18-15(2)7-6-10-20(18,3)4/h8-9,11,13,17H,6-7,10,12H2,1-5H3/b9-8+,14-11+/t17-/m0/s1

Download   format file 
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)=87.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -6.03691  SlogP: 4.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665915  Sterimol/B1: 2.41754  Sterimol/B2: 3.67627  Sterimol/B3: 3.73801
  Sterimol/B4: 6.88294  Sterimol/L: 17.6997 
 
 Surface and Volume Properties
  Accessible surface: 597.996  Positive charged surface: 408.737  Negative charged surface: 189.259  Volume: 335.5
  Hydrophobic surface: 480.506  Hydrophilic surface: 117.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.