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PUBCHEM-ZINC04096814

 MMsINC code: MMs03090126
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2=CCC3C4CCC(C(O)(C(O)CCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20+,21+,22+,23+,24+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=718.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.14617  SlogP: 5.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228508  Sterimol/B1: 2.87636  Sterimol/B2: 5.37122  Sterimol/B3: 5.85842
  Sterimol/B4: 6.91155  Sterimol/L: 14.1293 
 
 Surface and Volume Properties
  Accessible surface: 634.636  Positive charged surface: 474.436  Negative charged surface: 160.2  Volume: 433.125
  Hydrophobic surface: 476.422  Hydrophilic surface: 158.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.