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PUBCHEM-ZINC05764947

 MMsINC code: MMs03378466
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1cc2N(C)C(O)=C(C)C(=O)c2cc1
InChI:   InChI=1/C12H13NO3/c1-7-11(14)9-5-4-8(16-3)6-10(9)13(2)12(7)15/h4-6,15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -2.06923  SlogP: 2.1172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.018003  Sterimol/B1: 2.37513  Sterimol/B2: 2.51253  Sterimol/B3: 3.22281
  Sterimol/B4: 5.94712  Sterimol/L: 13.1053 
 
 Surface and Volume Properties
  Accessible surface: 409.439  Positive charged surface: 291.874  Negative charged surface: 117.564  Volume: 208
  Hydrophobic surface: 335.036  Hydrophilic surface: 74.403
 
 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: no related molecules available.