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PUBCHEM-ZINC06031796

 MMsINC code: MMs03504418
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C3C(CC(O)C3C)C(=C)C(O)CC2C(C)C1=O
InChI:   InChI=1/C15H22O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11-,12-,13+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.34588  SlogP: 1.118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247031  Sterimol/B1: 2.72501  Sterimol/B2: 2.92848  Sterimol/B3: 4.3335
  Sterimol/B4: 7.75608  Sterimol/L: 10.6995 
 
 Surface and Volume Properties
  Accessible surface: 443.755  Positive charged surface: 296.729  Negative charged surface: 147.026  Volume: 253.5
  Hydrophobic surface: 231.545  Hydrophilic surface: 212.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.