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PUBCHEM-ZINC05972847

 MMsINC code: MMs03468376
Type: Neutral
Formula: C12H20O4
SMILES:   OC1CCC(CC1C(OC)=O)C(=O)CCC
InChI:   InChI=1/C12H20O4/c1-3-4-10(13)8-5-6-11(14)9(7-8)12(15)16-2/h8-9,11,14H,3-7H2,1-2H3/t8-,9+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.1205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -1.11898  SlogP: 1.3058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132125  Sterimol/B1: 2.99619  Sterimol/B2: 3.36102  Sterimol/B3: 3.62383
  Sterimol/B4: 6.46737  Sterimol/L: 12.8142 
 
 Surface and Volume Properties
  Accessible surface: 453.473  Positive charged surface: 351.546  Negative charged surface: 101.927  Volume: 227.25
  Hydrophobic surface: 346.741  Hydrophilic surface: 106.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.