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ACROSORGANICS-ZINC01683477

 MMsINC code: MMs00010833
Type: Neutral
Formula: C8H7NO2
SMILES:   O(C)c1ccc(N=C=O)cc1
InChI:   InChI=1/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.149 g/mol  logS: -1.36557  SlogP: 1.6625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155985  Sterimol/B1: 2.37434  Sterimol/B2: 2.37479  Sterimol/B3: 3.16347
  Sterimol/B4: 4.72685  Sterimol/L: 11.5362 
 
 Surface and Volume Properties
  Accessible surface: 335.407  Positive charged surface: 208.207  Negative charged surface: 127.201  Volume: 143.25
  Hydrophobic surface: 232.21  Hydrophilic surface: 103.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.