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NCID-ZINC05004838

 MMsINC code: MMs02427085
Type: Neutral
Formula: C8H9NO3
SMILES:   O(CC)c1cc(O)c(N=O)cc1
InChI:   InChI=1/C8H9NO3/c1-2-12-6-3-4-7(9-11)8(10)5-6/h3-5,10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -1.85746  SlogP: 2.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024004  Sterimol/B1: 2.40664  Sterimol/B2: 2.41291  Sterimol/B3: 3.63788
  Sterimol/B4: 4.15122  Sterimol/L: 11.9216 
 
 Surface and Volume Properties
  Accessible surface: 359.245  Positive charged surface: 200.772  Negative charged surface: 158.473  Volume: 154
  Hydrophobic surface: 268.715  Hydrophilic surface: 90.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.