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NCID-ZINC04886817

 MMsINC code: MMs02412241
Type: Neutral
Formula: C25H42O4
SMILES:   O(C(=O)C1CC(C=CC1CCCCCCCC(OCC)=O)\C=C\CCCC)CC
InChI:   InChI=1/C25H42O4/c1-4-7-8-12-15-21-18-19-22(23(20-21)25(27)29-6-3)16-13-10-9-11-14-17-24(26)28-5-2/h12,15,18-19,21-23H,4-11,13-14,16-17,20H2,1-3H3/b15-12+/t21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.607 g/mol  logS: -7.1596  SlogP: 6.3982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204207  Sterimol/B1: 2.99685  Sterimol/B2: 3.20877  Sterimol/B3: 3.66672
  Sterimol/B4: 9.25022  Sterimol/L: 27.915 
 
 Surface and Volume Properties
  Accessible surface: 860.626  Positive charged surface: 665.51  Negative charged surface: 195.115  Volume: 447
  Hydrophobic surface: 703.588  Hydrophilic surface: 157.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.