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PUBCHEM-ZINC02042827

 MMsINC code: MMs02863789
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(C(OCCCC)=O)C)C(=O)C
InChI:   InChI=1/C9H16O4/c1-4-5-6-12-9(11)7(2)13-8(3)10/h7H,4-6H2,1-3H3/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.78565  SlogP: 1.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405309  Sterimol/B1: 2.88389  Sterimol/B2: 3.3505  Sterimol/B3: 3.62196
  Sterimol/B4: 3.82568  Sterimol/L: 15.5339 
 
 Surface and Volume Properties
  Accessible surface: 444.613  Positive charged surface: 300.427  Negative charged surface: 144.185  Volume: 190.25
  Hydrophobic surface: 320.746  Hydrophilic surface: 123.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.