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AURORAFEINCHEMIE-ZINC00393774

 MMsINC code: MMs00446748
Type: Neutral
Formula: C7H9NO
SMILES:   OC(C)c1cccnc1
InChI:   InChI=1/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.155 g/mol  logS: -0.22497  SlogP: 1.2304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133731  Sterimol/B1: 2.10105  Sterimol/B2: 3.11052  Sterimol/B3: 3.79062
  Sterimol/B4: 4.00983  Sterimol/L: 9.89162 
 
 Surface and Volume Properties
  Accessible surface: 301.451  Positive charged surface: 216.381  Negative charged surface: 85.0699  Volume: 129.25
  Hydrophobic surface: 218.701  Hydrophilic surface: 82.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.