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NCID-ZINC01694834

 MMsINC code: MMs02325959
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)C(C(O)C)CCC)CC
InChI:   InChI=1/C9H18O3/c1-4-6-8(7(3)10)9(11)12-5-2/h7-8,10H,4-6H2,1-3H3/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.56472  SlogP: 1.3466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846799  Sterimol/B1: 2.81997  Sterimol/B2: 2.89167  Sterimol/B3: 3.58948
  Sterimol/B4: 5.46557  Sterimol/L: 13.3268 
 
 Surface and Volume Properties
  Accessible surface: 401.624  Positive charged surface: 290.573  Negative charged surface: 111.051  Volume: 187.625
  Hydrophobic surface: 273.831  Hydrophilic surface: 127.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.