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CHEMSTAR-ZINC04579045

 MMsINC code: MMs01119980
Type: Tautomer
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)=70.7429 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: 0.0704654  Sterimol/B1: 2.21415  Sterimol/B2: 4.07356  Sterimol/B3: 4.15272
  Sterimol/B4: 4.86447  Sterimol/L: 13.1017 
 
 Surface and Volume Properties
  Accessible surface: 416.964  Positive charged surface: 255.871  Negative charged surface: 161.093  Volume: 204
  Hydrophobic surface: 318.001  Hydrophilic surface: 98.963
 
 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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Parent related molecule:


MMs01119979
CHEMSTAR-ZINC04579045