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CHEMBRIDGE-ZINC04863042

 MMsINC code: MMs00804647
Type: Neutral
Formula: C11H16O4
SMILES:   OC(=O)C1CC(=CCC1C(O)=O)C(C)C
InChI:   InChI=1/C11H16O4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3,6,8-9H,4-5H2,1-2H3,(H,12,13)(H,14,15)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.245 g/mol  logS: -0.87452  SlogP: 1.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141463  Sterimol/B1: 2.27631  Sterimol/B2: 4.07617  Sterimol/B3: 4.91844
  Sterimol/B4: 5.28894  Sterimol/L: 11.8988 
 
 Surface and Volume Properties
  Accessible surface: 412.521  Positive charged surface: 277.586  Negative charged surface: 134.935  Volume: 201.75
  Hydrophobic surface: 203.496  Hydrophilic surface: 209.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00804648
CHEMBRIDGE-ZINC04863042