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CHEMDIV-ZINC00151536

 MMsINC code: MMs00834942
Type: Neutral
Formula: C12H13NO5
SMILES:   OC(=O)c1cc(NC(=O)CCCC(O)=O)ccc1
InChI:   InChI=1/C12H13NO5/c14-10(5-2-6-11(15)16)13-9-4-1-3-8(7-9)12(17)18/h1,3-4,7H,2,5-6H2,(H,13,14)(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.238 g/mol  logS: -1.51782  SlogP: 1.5782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204075  Sterimol/B1: 2.31217  Sterimol/B2: 2.89904  Sterimol/B3: 3.29549
  Sterimol/B4: 6.31099  Sterimol/L: 15.3998 
 
 Surface and Volume Properties
  Accessible surface: 474.901  Positive charged surface: 291.298  Negative charged surface: 183.603  Volume: 223.25
  Hydrophobic surface: 237.632  Hydrophilic surface: 237.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00834943
CHEMDIV-ZINC00151536