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NCID-ZINC01565463

 MMsINC code: MMs02227007
Type: Neutral
Formula: C14H13NO5
SMILES:   O1C(=CC(=O)N(CC(OCC)=O)C1=O)c1ccccc1
InChI:   InChI=1/C14H13NO5/c1-2-19-13(17)9-15-12(16)8-11(20-14(15)18)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.26 g/mol  logS: -3.66495  SlogP: 1.5694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047238  Sterimol/B1: 2.42147  Sterimol/B2: 3.79806  Sterimol/B3: 4.1234
  Sterimol/B4: 4.22071  Sterimol/L: 17.175 
 
 Surface and Volume Properties
  Accessible surface: 502.871  Positive charged surface: 291.435  Negative charged surface: 211.437  Volume: 247.125
  Hydrophobic surface: 352.45  Hydrophilic surface: 150.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.