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PUBCHEM-ZINC05412851

 MMsINC code: MMs03261035
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)\C=C/C=C\C=C\C=C\C
InChI:   InChI=1/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H,1H3,(H,11,12)/b3-2+,5-4+,7-6-,9-8-

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Potential Energy
Epot(MMFF94)=44.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -3.81117  SlogP: 2.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00693893  Sterimol/B1: 2.37891  Sterimol/B2: 2.38564  Sterimol/B3: 3.01119
  Sterimol/B4: 4.39764  Sterimol/L: 15.3706 
 
 Surface and Volume Properties
  Accessible surface: 406.101  Positive charged surface: 217.521  Negative charged surface: 188.58  Volume: 174.625
  Hydrophobic surface: 297.284  Hydrophilic surface: 108.817
 
 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


MMs03261036
PUBCHEM-ZINC05412851