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PUBCHEM-ZINC05158720

 MMsINC code: MMs03214835
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC=C(C)C)C=O)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22+,25-,26-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -8.16689  SlogP: 7.6581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592476  Sterimol/B1: 2.65455  Sterimol/B2: 3.48905  Sterimol/B3: 4.38549
  Sterimol/B4: 6.60132  Sterimol/L: 20.8484 
 
 Surface and Volume Properties
  Accessible surface: 707.728  Positive charged surface: 502.859  Negative charged surface: 204.869  Volume: 478.625
  Hydrophobic surface: 552.899  Hydrophilic surface: 154.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.