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ACROSORGANICS-ZINC04501386

 MMsINC code: MMs00018284
Type: Neutral
Formula: C10H10O
SMILES:   O=C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.189 g/mol  logS: -1.91376  SlogP: 2.2888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0530521  Sterimol/B1: 2.10328  Sterimol/B2: 2.5923  Sterimol/B3: 3.1868
  Sterimol/B4: 5.08448  Sterimol/L: 11.5197 
 
 Surface and Volume Properties
  Accessible surface: 343.561  Positive charged surface: 194.189  Negative charged surface: 149.372  Volume: 158
  Hydrophobic surface: 281.868  Hydrophilic surface: 61.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.