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


NCID-ZINC05080292

 MMsINC code: MMs02436963
Type: Neutral
Formula: C21H34O
SMILES:   OC1CCC2C3C(CCC12C)C1(CC=C(CC1(CC3)C)C)C
InChI:   InChI=1/C21H34O/c1-14-7-12-21(4)17-9-11-20(3)16(5-6-18(20)22)15(17)8-10-19(21,2)13-14/h7,15-18,22H,5-6,8-13H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-/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)=140.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -6.30528  SlogP: 5.3363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148468  Sterimol/B1: 3.54982  Sterimol/B2: 3.70347  Sterimol/B3: 4.19826
  Sterimol/B4: 4.30645  Sterimol/L: 14.4052 
 
 Surface and Volume Properties
  Accessible surface: 513.134  Positive charged surface: 385.799  Negative charged surface: 127.334  Volume: 327.375
  Hydrophobic surface: 418.311  Hydrophilic surface: 94.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.