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ACROSORGANICS-ZINC00028445

 MMsINC code: MMs00002807
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=C1N(N=C(C1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H10N2O3/c1-7-6-10(14)13(12-7)9-4-2-8(3-5-9)11(15)16/h2-5H,6H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.02654  SlogP: 1.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107215  Sterimol/B1: 2.37526  Sterimol/B2: 2.38868  Sterimol/B3: 2.72841
  Sterimol/B4: 5.49128  Sterimol/L: 14.1378 
 
 Surface and Volume Properties
  Accessible surface: 416.101  Positive charged surface: 242.256  Negative charged surface: 173.846  Volume: 196.25
  Hydrophobic surface: 263.185  Hydrophilic surface: 152.916
 
 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


MMs00002808
ACROSORGANICS-ZINC00028445