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ACROSORGANICS-ZINC00393706

 MMsINC code: MMs00007391
Type: Neutral
Formula: C8H9NO
SMILES:   O=CNc1ccccc1C
InChI:   InChI=1/C8H9NO/c1-7-4-2-3-5-8(7)9-6-10/h2-6H,1H3,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.166 g/mol  logS: -1.64372  SlogP: 1.56332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037991  Sterimol/B1: 2.02077  Sterimol/B2: 2.38895  Sterimol/B3: 2.49758
  Sterimol/B4: 6.68421  Sterimol/L: 10.0064 
 
 Surface and Volume Properties
  Accessible surface: 316.808  Positive charged surface: 198.721  Negative charged surface: 118.086  Volume: 137.125
  Hydrophobic surface: 244.236  Hydrophilic surface: 72.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.