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PUBCHEM-ZINC05424282

 MMsINC code: MMs03265879
Type: Neutral
Formula: C12H18O4
SMILES:   O=C1CCC(=O)C1C(=O)CCC(O)CCC
InChI:   InChI=1/C12H18O4/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16/h8,12-13H,2-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=6.36348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -1.1791  SlogP: 1.0449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540159  Sterimol/B1: 2.87752  Sterimol/B2: 3.73229  Sterimol/B3: 3.74102
  Sterimol/B4: 4.43681  Sterimol/L: 15.6543 
 
 Surface and Volume Properties
  Accessible surface: 466.467  Positive charged surface: 306.756  Negative charged surface: 159.711  Volume: 224.625
  Hydrophobic surface: 300.574  Hydrophilic surface: 165.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03265880
PUBCHEM-ZINC05424282


MMs03265881
PUBCHEM-ZINC05424282