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CHEMDIV-ZINC00211876

 MMsINC code: MMs00840730
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1nc(nc1CCC(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.57044  SlogP: 2.06219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292899  Sterimol/B1: 2.81665  Sterimol/B2: 3.06856  Sterimol/B3: 3.18243
  Sterimol/B4: 4.63982  Sterimol/L: 16.2356 
 
 Surface and Volume Properties
  Accessible surface: 461.226  Positive charged surface: 266.12  Negative charged surface: 195.107  Volume: 214.5
  Hydrophobic surface: 314.365  Hydrophilic surface: 146.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00840731
CHEMDIV-ZINC00211876