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PUBCHEM-ZINC03874227

 MMsINC code: MMs03082206
Type: Neutral
Formula: C27H42O3
SMILES:   O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)C1(C(CC(=O)C=C1C)CC3)C
InChI:   InChI=1/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21+,22-,23+,24-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.63 g/mol  logS: -7.86001  SlogP: 6.6465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424979  Sterimol/B1: 3.68752  Sterimol/B2: 4.1285  Sterimol/B3: 4.75594
  Sterimol/B4: 5.77608  Sterimol/L: 22.3402 
 
 Surface and Volume Properties
  Accessible surface: 716.23  Positive charged surface: 520.668  Negative charged surface: 195.563  Volume: 439.875
  Hydrophobic surface: 593.228  Hydrophilic surface: 123.002
 
 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.