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ACROSORGANICS-ZINC01586420

 MMsINC code: MMs00009541
Type: Tautomer
Formula: C12H20O4
SMILES:   OC(=O)CCCCCCCC\C=C/C(O)=O
InChI:   InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.9432  SlogP: 2.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291119  Sterimol/B1: 2.87785  Sterimol/B2: 2.94373  Sterimol/B3: 3.30846
  Sterimol/B4: 4.56779  Sterimol/L: 18.3627 
 
 Surface and Volume Properties
  Accessible surface: 508.402  Positive charged surface: 360.849  Negative charged surface: 147.553  Volume: 233
  Hydrophobic surface: 301.605  Hydrophilic surface: 206.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00009540
ACROSORGANICS-ZINC01586420