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PUBCHEM-ZINC06615929

 MMsINC code: MMs03821169
Type: Neutral
Formula: C28H48O
SMILES:   OC1(CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C28H48O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h10,19-20,22-25,29H,7-9,11-18H2,1-6H3/t20-,22-,23-,24+,25-,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.6642  SlogP: 7.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572138  Sterimol/B1: 2.12343  Sterimol/B2: 4.25496  Sterimol/B3: 4.26058
  Sterimol/B4: 5.47129  Sterimol/L: 20.9373 
 
 Surface and Volume Properties
  Accessible surface: 687.633  Positive charged surface: 511.44  Negative charged surface: 176.192  Volume: 448.625
  Hydrophobic surface: 535.737  Hydrophilic surface: 151.896
 
 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.