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PUBCHEM-ZINC04532340

 MMsINC code: MMs03130230
Type: Neutral
Formula: C27H42O2
SMILES:   O=C1C2=CC(=O)CCC2(C2C(C3CCC(C(CCCC(C)C)C)C3(CC2)C)C1)C
InChI:   InChI=1/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3/t18-,20+,21+,22-,23+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.631 g/mol  logS: -10.0601  SlogP: 6.7759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0760432  Sterimol/B1: 3.19593  Sterimol/B2: 4.34632  Sterimol/B3: 4.8798
  Sterimol/B4: 6.40442  Sterimol/L: 17.6545 
 
 Surface and Volume Properties
  Accessible surface: 666.311  Positive charged surface: 457.059  Negative charged surface: 209.252  Volume: 425
  Hydrophobic surface: 495.034  Hydrophilic surface: 171.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.