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MICROSOURCE-ZINC03978001

 MMsINC code: MMs02188622
Type: Neutral
Formula: C26H36O3
SMILES:   O(C(=O)CCC1CCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22+,23-,24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.571 g/mol  logS: -7.51229  SlogP: 6.13047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862853  Sterimol/B1: 2.73375  Sterimol/B2: 3.15283  Sterimol/B3: 5.66997
  Sterimol/B4: 7.09364  Sterimol/L: 18.8891 
 
 Surface and Volume Properties
  Accessible surface: 678.878  Positive charged surface: 501.945  Negative charged surface: 176.933  Volume: 408
  Hydrophobic surface: 588.163  Hydrophilic surface: 90.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.