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PUBCHEM-ZINC05221072

 MMsINC code: MMs03224980
Type: Neutral
Formula: C31H50O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C)(C(OC)=O)C)C)C1(C)C
)C
InChI:   InChI=1/C31H50O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-24,32H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.738 g/mol  logS: -9.03408  SlogP: 7.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106088  Sterimol/B1: 2.50821  Sterimol/B2: 3.47323  Sterimol/B3: 5.4897
  Sterimol/B4: 6.65663  Sterimol/L: 19.0174 
 
 Surface and Volume Properties
  Accessible surface: 690.469  Positive charged surface: 518.738  Negative charged surface: 171.732  Volume: 489.375
  Hydrophobic surface: 529.461  Hydrophilic surface: 161.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.