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PUBCHEM-ZINC05831715

 MMsINC code: MMs03405925
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2CC(CCC3(OC3CC\C(=C\CCC2(O)C)\C)C)C(=C)C1=O
InChI:   InChI=1/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17+,19+,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -2.91096  SlogP: 3.6833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16239  Sterimol/B1: 2.80345  Sterimol/B2: 4.28903  Sterimol/B3: 5.59955
  Sterimol/B4: 6.89128  Sterimol/L: 13.554 
 
 Surface and Volume Properties
  Accessible surface: 537.829  Positive charged surface: 333.528  Negative charged surface: 204.301  Volume: 337.875
  Hydrophobic surface: 364.918  Hydrophilic surface: 172.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.