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APOLLO-ZINC00158942

 MMsINC code: MMs00045228
Type: Neutral
Formula: C11H11NO2
SMILES:   o1nc(C)c(CO)c1-c1ccccc1
InChI:   InChI=1/C11H11NO2/c1-8-10(7-13)11(14-12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.51082  SlogP: 2.40872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561568  Sterimol/B1: 2.69501  Sterimol/B2: 2.9655  Sterimol/B3: 3.38058
  Sterimol/B4: 5.02742  Sterimol/L: 12.363 
 
 Surface and Volume Properties
  Accessible surface: 390.566  Positive charged surface: 229.427  Negative charged surface: 161.139  Volume: 185.375
  Hydrophobic surface: 311.146  Hydrophilic surface: 79.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.