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PUBCHEM-ZINC06791317

 MMsINC code: MMs03859995
Type: Neutral
Formula: C21H34O
SMILES:   O=C1CC(CC2CCC3C(CCC4(C3CCC4)C)C12C)CC
InChI:   InChI=1/C21H34O/c1-4-14-12-15-7-8-16-17-6-5-10-20(17,2)11-9-18(16)21(15,3)19(22)13-14/h14-18H,4-13H2,1-3H3/t14-,15-,16-,17+,18+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.875 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: 0.190952  Sterimol/B1: 2.42745  Sterimol/B2: 2.86729  Sterimol/B3: 5.08692
  Sterimol/B4: 6.20606  Sterimol/L: 13.5792 
 
 Surface and Volume Properties
  Accessible surface: 502.485  Positive charged surface: 366.354  Negative charged surface: 136.131  Volume: 323.125
  Hydrophobic surface: 426.481  Hydrophilic surface: 76.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.