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PUBCHEM-ZINC05819332

 MMsINC code: MMs03398433
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)\C(=C/CCC)\C
InChI:   InChI=1/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.51613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.4604  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10561  Sterimol/B1: 3.02155  Sterimol/B2: 3.26364  Sterimol/B3: 3.45566
  Sterimol/B4: 4.25367  Sterimol/L: 10.6451 
 
 Surface and Volume Properties
  Accessible surface: 342.787  Positive charged surface: 222.281  Negative charged surface: 120.505  Volume: 137.75
  Hydrophobic surface: 220.607  Hydrophilic surface: 122.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03398434
PUBCHEM-ZINC05819332