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PUBCHEM-ZINC05750975

 MMsINC code: MMs03370501
Type: Neutral
Formula: C25H36O3
SMILES:   O(C(=O)C1CCCCC1)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C25H36O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h15-16,19-23H,2-14H2,1H3/t19-,20-,21+,22+,23+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.56 g/mol  logS: -6.41408  SlogP: 5.6203  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207531  Sterimol/B1: 2.29566  Sterimol/B2: 2.52594  Sterimol/B3: 5.78647
  Sterimol/B4: 10.5099  Sterimol/L: 13.9905 
 
 Surface and Volume Properties
  Accessible surface: 609.709  Positive charged surface: 451.217  Negative charged surface: 158.491  Volume: 394.625
  Hydrophobic surface: 522.893  Hydrophilic surface: 86.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.