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PUBCHEM-ZINC05599204

 MMsINC code: MMs03319199
Type: Neutral
Formula: C29H44O
SMILES:   OC1CC2=CC=C3C4CCC(C(\C=C\C(C(C)=C)CC)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,20-21,23,25-27,30H,2,7,12-18H2,1,3-6H3/b9-8+/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.67 g/mol  logS: -9.90296  SlogP: 7.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557858  Sterimol/B1: 2.90558  Sterimol/B2: 3.84956  Sterimol/B3: 4.47262
  Sterimol/B4: 5.33197  Sterimol/L: 20.5754 
 
 Surface and Volume Properties
  Accessible surface: 701.069  Positive charged surface: 507.04  Negative charged surface: 194.029  Volume: 451.5
  Hydrophobic surface: 560.635  Hydrophilic surface: 140.434
 
 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.