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NCID-ZINC05086529

 MMsINC code: MMs02439489
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(CCC(C)C(=C2)C(O)CC(O)C)C(=C)C1=O
InChI:   InChI=1/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)7-12(8)13(17)6-9(2)16/h7-9,11,13-14,16-17H,3-6H2,1-2H3/t8-,9+,11-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.31213  SlogP: 1.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141457  Sterimol/B1: 2.44924  Sterimol/B2: 3.0207  Sterimol/B3: 4.36657
  Sterimol/B4: 6.80411  Sterimol/L: 14.2929 
 
 Surface and Volume Properties
  Accessible surface: 482.702  Positive charged surface: 311.675  Negative charged surface: 171.026  Volume: 264
  Hydrophobic surface: 259.728  Hydrophilic surface: 222.974
 
 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.