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PUBCHEM-ZINC04097085

 MMsINC code: MMs03090248
Type: Neutral
Formula: C27H46O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19+,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)=148.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.5534  SlogP: 6.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461459  Sterimol/B1: 2.07912  Sterimol/B2: 3.19005  Sterimol/B3: 4.28273
  Sterimol/B4: 6.54762  Sterimol/L: 22.0785 
 
 Surface and Volume Properties
  Accessible surface: 688.198  Positive charged surface: 528.055  Negative charged surface: 160.143  Volume: 438.25
  Hydrophobic surface: 514.285  Hydrophilic surface: 173.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.