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PUBCHEM-ZINC05976902

 MMsINC code: MMs03472322
Type: Neutral
Formula: C27H46O2
SMILES:   OC1C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1O)C)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -9.93904  SlogP: 6.3595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062312  Sterimol/B1: 2.09773  Sterimol/B2: 3.68984  Sterimol/B3: 4.96822
  Sterimol/B4: 6.03595  Sterimol/L: 21.3206 
 
 Surface and Volume Properties
  Accessible surface: 681.806  Positive charged surface: 520.296  Negative charged surface: 161.51  Volume: 439.625
  Hydrophobic surface: 510.851  Hydrophilic surface: 170.955
 
 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.