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MAYBRIDGE-ZINC04367876

 MMsINC code: MMs02171703
Type: Neutral
Formula: C8H7NO3
SMILES:   O1CC(=O)N(O)c2c1cccc2
InChI:   InChI=1/C8H7NO3/c10-8-5-12-7-4-2-1-3-6(7)9(8)11/h1-4,11H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -1.58958  SlogP: 0.8012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289827  Sterimol/B1: 2.49147  Sterimol/B2: 2.62472  Sterimol/B3: 3.19951
  Sterimol/B4: 4.77434  Sterimol/L: 10.3359 
 
 Surface and Volume Properties
  Accessible surface: 327.446  Positive charged surface: 189.756  Negative charged surface: 137.69  Volume: 144.625
  Hydrophobic surface: 227.66  Hydrophilic surface: 99.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.