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KEYORGANICS-ZINC02585581

 MMsINC code: MMs02111116
Type: Neutral
Formula: C12H9NO3
SMILES:   OC(=O)c1[nH]cc(c1)C(=O)c1ccccc1
InChI:   InChI=1/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.208 g/mol  logS: -2.02323  SlogP: 1.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158831  Sterimol/B1: 2.44552  Sterimol/B2: 2.59901  Sterimol/B3: 3.19645
  Sterimol/B4: 5.00915  Sterimol/L: 14.0532 
 
 Surface and Volume Properties
  Accessible surface: 415.088  Positive charged surface: 209.902  Negative charged surface: 205.186  Volume: 196.375
  Hydrophobic surface: 227.165  Hydrophilic surface: 187.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02111117
KEYORGANICS-ZINC02585581