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NCID-ZINC01622906

 MMsINC code: MMs02270455
Type: Neutral
Formula: C9H17FO2
SMILES:   FC(C(C)C)C(=O)C(O)C(C)C
InChI:   InChI=1/C9H17FO2/c1-5(2)7(10)9(12)8(11)6(3)4/h5-8,11H,1-4H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.231 g/mol  logS: -1.50454  SlogP: 1.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268132  Sterimol/B1: 2.24775  Sterimol/B2: 2.55689  Sterimol/B3: 4.46223
  Sterimol/B4: 4.75877  Sterimol/L: 10.4711 
 
 Surface and Volume Properties
  Accessible surface: 365.897  Positive charged surface: 227.242  Negative charged surface: 138.655  Volume: 180.5
  Hydrophobic surface: 202.868  Hydrophilic surface: 163.029
 
 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.