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APOLLO-ZINC00161692

 MMsINC code: MMs00046343
Type: Neutral
Formula: C9H7NO3
SMILES:   o1nc(c2c1cccc2)CC(O)=O
InChI:   InChI=1/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.0617  SlogP: 1.45487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791048  Sterimol/B1: 2.51662  Sterimol/B2: 2.76135  Sterimol/B3: 3.41028
  Sterimol/B4: 5.58239  Sterimol/L: 11.4532 
 
 Surface and Volume Properties
  Accessible surface: 353.118  Positive charged surface: 182.953  Negative charged surface: 166.555  Volume: 159.125
  Hydrophobic surface: 232.343  Hydrophilic surface: 120.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00046344
APOLLO-ZINC00161692