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PUBCHEM-ZINC04096610

 MMsINC code: MMs03089987
Type: Neutral
Formula: C27H44O
SMILES:   OC1CC2CC=C3C4CCC(C(CCC=C(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20-,21+,23-,24+,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -9.30126  SlogP: 7.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560782  Sterimol/B1: 2.60296  Sterimol/B2: 3.80265  Sterimol/B3: 4.22473
  Sterimol/B4: 6.40468  Sterimol/L: 20.8941 
 
 Surface and Volume Properties
  Accessible surface: 662.286  Positive charged surface: 490.521  Negative charged surface: 171.766  Volume: 422.375
  Hydrophobic surface: 551.945  Hydrophilic surface: 110.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.