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NCID-ZINC01638431

 MMsINC code: MMs02280938
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(C(C(OCC)=O)C)C)C(=O)C
InChI:   InChI=1/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=16.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.15235  SlogP: 1.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070967  Sterimol/B1: 2.68172  Sterimol/B2: 3.37174  Sterimol/B3: 4.08143
  Sterimol/B4: 5.45346  Sterimol/L: 12.4195 
 
 Surface and Volume Properties
  Accessible surface: 423.181  Positive charged surface: 288.094  Negative charged surface: 135.088  Volume: 189.75
  Hydrophobic surface: 302.684  Hydrophilic surface: 120.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.