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PUBCHEM-ZINC05357525

 MMsINC code: MMs03247518
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)C1CC(CC1)C(C(O)=O)(C)C
InChI:   InChI=1/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -0.76809  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237088  Sterimol/B1: 2.85194  Sterimol/B2: 2.88695  Sterimol/B3: 4.70212
  Sterimol/B4: 4.84623  Sterimol/L: 11.5806 
 
 Surface and Volume Properties
  Accessible surface: 385.328  Positive charged surface: 265.457  Negative charged surface: 119.87  Volume: 190.125
  Hydrophobic surface: 194.333  Hydrophilic surface: 190.995
 
 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


MMs03247519
PUBCHEM-ZINC05357525