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NCID-ZINC05181415

 MMsINC code: MMs02446486
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2CC(C(=C)C1=O)C(O)C\C(=C\CC\C(=C\C(O)CC2C)\C)\C
InChI:   InChI=1/C20H30O4/c1-12-6-5-7-13(2)9-18(22)17-11-19(24-20(23)15(17)4)14(3)10-16(21)8-12/h7-8,14,16-19,21-22H,4-6,9-11H2,1-3H3/b12-8+,13-7+/t14-,16+,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -2.90579  SlogP: 3.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173325  Sterimol/B1: 2.36671  Sterimol/B2: 2.53099  Sterimol/B3: 4.44033
  Sterimol/B4: 9.50875  Sterimol/L: 13.409 
 
 Surface and Volume Properties
  Accessible surface: 523.843  Positive charged surface: 347.476  Negative charged surface: 176.367  Volume: 343.375
  Hydrophobic surface: 360.309  Hydrophilic surface: 163.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.