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PUBCHEM-ZINC00895443

 MMsINC code: MMs02741660
Type: Neutral
Formula: C8H7NO3
SMILES:   O1Cc2c(c(O)c(nc2)C)C1=O
InChI:   InChI=1/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -0.58231  SlogP: 1.03242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398933  Sterimol/B1: 2.4968  Sterimol/B2: 2.51669  Sterimol/B3: 3.86074
  Sterimol/B4: 4.92526  Sterimol/L: 9.68067 
 
 Surface and Volume Properties
  Accessible surface: 331.739  Positive charged surface: 228.376  Negative charged surface: 103.363  Volume: 144.875
  Hydrophobic surface: 194.33  Hydrophilic surface: 137.409
 
 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.