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PUBCHEM-ZINC05368200

 MMsINC code: MMs03249383
Type: Neutral
Formula: C11H14O
SMILES:   OC(C(C=C)C)c1ccccc1
InChI:   InChI=1/C11H14O/c1-3-9(2)11(12)10-7-5-4-6-8-10/h3-9,11-12H,1H2,2H3/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.232 g/mol  logS: -2.04927  SlogP: 2.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118266  Sterimol/B1: 2.22793  Sterimol/B2: 2.34595  Sterimol/B3: 4.50767
  Sterimol/B4: 5.23844  Sterimol/L: 12.2295 
 
 Surface and Volume Properties
  Accessible surface: 374.39  Positive charged surface: 214.996  Negative charged surface: 159.394  Volume: 180.75
  Hydrophobic surface: 280.776  Hydrophilic surface: 93.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.