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PUBCHEM-ZINC05358685

 MMsINC code: MMs03247855
Type: Neutral
Formula: C31H50O
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CCC(C(C)C)=C)C)C)C1(C)C)C
InChI:   InChI=1/C31H50O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h12,15,20,22-23,26-27,32H,3,10-11,13-14,16-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.74 g/mol  logS: -10.2106  SlogP: 8.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777934  Sterimol/B1: 1.969  Sterimol/B2: 3.70672  Sterimol/B3: 4.99105
  Sterimol/B4: 6.77907  Sterimol/L: 19.6962 
 
 Surface and Volume Properties
  Accessible surface: 712.695  Positive charged surface: 499.404  Negative charged surface: 213.29  Volume: 488.125
  Hydrophobic surface: 502.904  Hydrophilic surface: 209.791
 
 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
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Ions/Tautomers related molecules: no related molecules available.