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ACROSORGANICS-ZINC00057339

 MMsINC code: MMs00003468
Type: Neutral
Formula: C12H12N2O3
SMILES:   O1c2c(ccc(NC(=O)CN)c2)C(=CC1=O)C
InChI:   InChI=1/C12H12N2O3/c1-7-4-12(16)17-10-5-8(2-3-9(7)10)14-11(15)6-13/h2-5H,6,13H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.99485  SlogP: 0.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176559  Sterimol/B1: 2.41628  Sterimol/B2: 2.74825  Sterimol/B3: 3.11384
  Sterimol/B4: 6.36474  Sterimol/L: 14.3948 
 
 Surface and Volume Properties
  Accessible surface: 440.078  Positive charged surface: 273.659  Negative charged surface: 166.419  Volume: 213
  Hydrophobic surface: 261.343  Hydrophilic surface: 178.735
 
 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


MMs00003469
ACROSORGANICS-ZINC00057339