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CHEMSTAR-ZINC04579045

 MMsINC code: MMs01119979
Type: Neutral
Formula: C12H11NO3
SMILES:   O1c2c(cccc2)C(O)=C(/C(=N/C)/C)C1=O
InChI:   InChI=1/C12H11NO3/c1-7(13-2)10-11(14)8-5-3-4-6-9(8)16-12(10)15/h3-6,14H,1-2H3/b13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.224 g/mol  logS: -2.88815  SlogP: 1.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197117  Sterimol/B1: 2.16364  Sterimol/B2: 4.06083  Sterimol/B3: 4.0675
  Sterimol/B4: 5.95148  Sterimol/L: 12.1389 
 
 Surface and Volume Properties
  Accessible surface: 412.481  Positive charged surface: 249.321  Negative charged surface: 163.16  Volume: 203
  Hydrophobic surface: 318.327  Hydrophilic surface: 94.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01119980
CHEMSTAR-ZINC04579045