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CHEMSTAR-ZINC04016846

 MMsINC code: MMs01087743
Type: Neutral
Formula: C7H7NO3
SMILES:   o1cccc1C(=O)\C(=N\O)\C
InChI:   InChI=1/C7H7NO3/c1-5(8-10)7(9)6-3-2-4-11-6/h2-4,10H,1H3/b8-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.137 g/mol  logS: -1.59529  SlogP: 1.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219304  Sterimol/B1: 2.32569  Sterimol/B2: 3.44481  Sterimol/B3: 4.07865
  Sterimol/B4: 5.66284  Sterimol/L: 10.2877 
 
 Surface and Volume Properties
  Accessible surface: 343.516  Positive charged surface: 170.356  Negative charged surface: 173.16  Volume: 139.25
  Hydrophobic surface: 224.313  Hydrophilic surface: 119.203
 
 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.