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PUBCHEM-ZINC06437652

 MMsINC code: MMs03728151
Type: Neutral
Formula: C20H32O4
SMILES:   O=C1CC(C)C(C2C1CC(=CCC2)CO)(CC\C(=C/CO)\CO)C
InChI:   InChI=1/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-/t14-,17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -2.96914  SlogP: 2.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149988  Sterimol/B1: 2.11547  Sterimol/B2: 3.69567  Sterimol/B3: 4.99116
  Sterimol/B4: 8.56239  Sterimol/L: 16.499 
 
 Surface and Volume Properties
  Accessible surface: 572.543  Positive charged surface: 426.739  Negative charged surface: 145.804  Volume: 343.125
  Hydrophobic surface: 329.359  Hydrophilic surface: 243.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.