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PUBCHEM-ZINC06036454

 MMsINC code: MMs03506286
Type: Neutral
Formula: C27H44O3
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCC(O)C(O)(C)C)C)C3(CCC\2)C)\C(CC1)=
C
InChI:   InChI=1/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10-,21-11+/t19-,22-,23-,24+,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -7.5814  SlogP: 5.7047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645887  Sterimol/B1: 3.50136  Sterimol/B2: 4.42682  Sterimol/B3: 4.52674
  Sterimol/B4: 7.76363  Sterimol/L: 19.2309 
 
 Surface and Volume Properties
  Accessible surface: 717.992  Positive charged surface: 509.686  Negative charged surface: 208.306  Volume: 447.375
  Hydrophobic surface: 508.335  Hydrophilic surface: 209.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.