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PUBCHEM-ZINC04096249

 MMsINC code: MMs03089812
Type: Neutral
Formula: C29H48O2
SMILES:   O1C(C(C)C)(CCC(C)C2CCC3C4C(CCC23C)C2(C(CC(O)CC2)=CC4)C)C1C
InChI:   InChI=1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,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)=163.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.701 g/mol  logS: -8.87317  SlogP: 7.1561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628745  Sterimol/B1: 2.22081  Sterimol/B2: 2.22546  Sterimol/B3: 6.21355
  Sterimol/B4: 6.76582  Sterimol/L: 20.33 
 
 Surface and Volume Properties
  Accessible surface: 712.494  Positive charged surface: 511.968  Negative charged surface: 200.526  Volume: 467.625
  Hydrophobic surface: 554.562  Hydrophilic surface: 157.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.