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PUBCHEM-ZINC05231674

 MMsINC code: MMs03226356
Type: Neutral
Formula: C21H34O
SMILES:   O=C1CCC2(C(CCC3C2CCC2(C3CCC2)C)C1(C)C)C
InChI:   InChI=1/C21H34O/c1-19(2)17-8-7-14-15-6-5-11-20(15,3)12-9-16(14)21(17,4)13-10-18(19)22/h14-17H,5-13H2,1-4H3/t14-,15-,16-,17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.502 g/mol  logS: -7.54861  SlogP: 5.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171551  Sterimol/B1: 2.41588  Sterimol/B2: 3.29636  Sterimol/B3: 4.73258
  Sterimol/B4: 6.19422  Sterimol/L: 13.4955 
 
 Surface and Volume Properties
  Accessible surface: 504.237  Positive charged surface: 361.639  Negative charged surface: 142.599  Volume: 326.75
  Hydrophobic surface: 413.533  Hydrophilic surface: 90.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.