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ACROSORGANICS-ZINC00158490

 MMsINC code: MMs00005807
Type: Neutral
Formula: C11H9NO3
SMILES:   o1nc(-c2ccccc2)c(C(O)=O)c1C
InChI:   InChI=1/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.7092  SlogP: 2.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410076  Sterimol/B1: 2.5518  Sterimol/B2: 3.41967  Sterimol/B3: 3.53779
  Sterimol/B4: 5.12219  Sterimol/L: 12.362 
 
 Surface and Volume Properties
  Accessible surface: 395.252  Positive charged surface: 189.106  Negative charged surface: 206.146  Volume: 184.75
  Hydrophobic surface: 284.099  Hydrophilic surface: 111.153
 
 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


MMs00005808
ACROSORGANICS-ZINC00158490