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NCID-ZINC01708460

MMsINC code: MMs02336273

Type: Neutral
Formula: C13H15NO5
SMILES:   O(C(=O)CCC(NC(=O)c1ccccc1)C(O)=O)C
InChI:   InChI=1/C13H15NO5/c1-19-11(15)8-7-10(13(17)18)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.265 g/mol  logS: -2.01871  SlogP: 0.8228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0735399  Sterimol/B1: 2.38877  Sterimol/B2: 3.03264  Sterimol/B3: 3.58816
  Sterimol/B4: 8.54766  Sterimol/L: 14.8757 
 
 Surface and Volume Properties
  Accessible surface: 506.273  Positive charged surface: 315.041  Negative charged surface: 191.232  Volume: 243.5
  Hydrophobic surface: 342.98  Hydrophilic surface: 163.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02336274
NCID-ZINC01708460