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CHEMDIV-ZINC03639785

 MMsINC code: MMs00912949
Type: Neutral
Formula: C12H11NO3
SMILES:   Oc1nc2c(cc(cc2C)C)c(c1)C(O)=O
InChI:   InChI=1/C12H11NO3/c1-6-3-7(2)11-8(4-6)9(12(15)16)5-10(14)13-11/h3-5H,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.52652  SlogP: 2.25544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230048  Sterimol/B1: 2.52289  Sterimol/B2: 2.52855  Sterimol/B3: 2.64025
  Sterimol/B4: 7.00765  Sterimol/L: 10.7432 
 
 Surface and Volume Properties
  Accessible surface: 417.517  Positive charged surface: 248.97  Negative charged surface: 162.954  Volume: 201.75
  Hydrophobic surface: 250.853  Hydrophilic surface: 166.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00912950
CHEMDIV-ZINC03639785