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PUBCHEM-ZINC06365003

 MMsINC code: MMs03689054
Type: Neutral
Formula: C30H50O
SMILES:   O=C1CCC(C2CCC3(C(CCC4C5C(CCC34C)(CCC5C(C)C)C)C12C)C)(C)C
InChI:   InChI=1/C30H50O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h19-23,25H,9-18H2,1-8H3/t20-,21+,22+,23-,25+,27+,28-,29+,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -12.0836  SlogP: 8.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116452  Sterimol/B1: 2.56172  Sterimol/B2: 3.22186  Sterimol/B3: 4.68544
  Sterimol/B4: 7.14845  Sterimol/L: 16.2219 
 
 Surface and Volume Properties
  Accessible surface: 629.363  Positive charged surface: 446.502  Negative charged surface: 182.862  Volume: 460.875
  Hydrophobic surface: 492.142  Hydrophilic surface: 137.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.