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MICROSOURCE-ZINC03977954

 MMsINC code: MMs02188575
Type: Neutral
Formula: C27H40O4
SMILES:   O(C(=O)CCCCC)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.613 g/mol  logS: -7.16828  SlogP: 5.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192005  Sterimol/B1: 4.14999  Sterimol/B2: 4.4989  Sterimol/B3: 6.18217
  Sterimol/B4: 6.78048  Sterimol/L: 15.3771 
 
 Surface and Volume Properties
  Accessible surface: 656.052  Positive charged surface: 446.438  Negative charged surface: 209.614  Volume: 439.375
  Hydrophobic surface: 522.959  Hydrophilic surface: 133.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.