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CHEMBLOCK-ZINC04565462

 MMsINC code: MMs00557144
Type: Neutral
Formula: C26H40O3
SMILES:   O(C(=O)CCCCCC)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H40O3/c1-4-5-6-7-8-24(28)29-19-13-15-25(2)18(17-19)9-10-20-21-11-12-23(27)26(21,3)16-14-22(20)25/h9,19-22H,4-8,10-17H2,1-3H3/t19-,20-,21+,22+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -6.39164  SlogP: 6.4005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495341  Sterimol/B1: 3.25304  Sterimol/B2: 3.94666  Sterimol/B3: 4.25449
  Sterimol/B4: 6.80078  Sterimol/L: 21.717 
 
 Surface and Volume Properties
  Accessible surface: 697.486  Positive charged surface: 510.438  Negative charged surface: 187.048  Volume: 420.625
  Hydrophobic surface: 568.539  Hydrophilic surface: 128.947
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.