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PUBCHEM-ZINC02032299

 MMsINC code: MMs02859284
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)CC(O)CC)CC
InChI:   InChI=1/C7H14O3/c1-3-6(8)5-7(9)10-4-2/h6,8H,3-5H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=8.86651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.53428  SlogP: 0.7105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590516  Sterimol/B1: 2.51595  Sterimol/B2: 2.87943  Sterimol/B3: 3.18002
  Sterimol/B4: 3.41622  Sterimol/L: 13.3427 
 
 Surface and Volume Properties
  Accessible surface: 368.023  Positive charged surface: 272.177  Negative charged surface: 95.8457  Volume: 153.75
  Hydrophobic surface: 248.201  Hydrophilic surface: 119.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.