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MDPI-ZINC03851367

 MMsINC code: MMs02183271
Type: Neutral
Formula: C7H14O2
SMILES:   OC(CC(O)C)CC=C
InChI:   InChI=1/C7H14O2/c1-3-4-7(9)5-6(2)8/h3,6-9H,1,4-5H2,2H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.40604  SlogP: 0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982335  Sterimol/B1: 2.66474  Sterimol/B2: 2.77034  Sterimol/B3: 3.22584
  Sterimol/B4: 3.88656  Sterimol/L: 11.9828 
 
 Surface and Volume Properties
  Accessible surface: 342.391  Positive charged surface: 240.925  Negative charged surface: 101.466  Volume: 145.625
  Hydrophobic surface: 200.391  Hydrophilic surface: 142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.