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PUBCHEM-ZINC06491714

 MMsINC code: MMs03765336
Type: Neutral
Formula: C20H34O4
SMILES:   O1C/C(/CCC(O)C1(CCCC(C(=O)CC=C(C)C)C)C)=C/CO
InChI:   InChI=1/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11-/t16-,19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.488 g/mol  logS: -2.776  SlogP: 3.5669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0486349  Sterimol/B1: 2.75907  Sterimol/B2: 4.39573  Sterimol/B3: 5.35218
  Sterimol/B4: 6.21561  Sterimol/L: 18.8367 
 
 Surface and Volume Properties
  Accessible surface: 663.609  Positive charged surface: 478.38  Negative charged surface: 185.229  Volume: 361.875
  Hydrophobic surface: 459.512  Hydrophilic surface: 204.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.