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NCID-ZINC01674990

 MMsINC code: MMs02310372
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(=O)c1cc(N)ccc1C(OCC)=O)CC
InChI:   InChI=1/C12H15NO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h5-7H,3-4,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.52364  SlogP: 1.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440804  Sterimol/B1: 2.51614  Sterimol/B2: 3.78105  Sterimol/B3: 4.00353
  Sterimol/B4: 7.55979  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 488.379  Positive charged surface: 345.064  Negative charged surface: 143.315  Volume: 225.75
  Hydrophobic surface: 328.276  Hydrophilic surface: 160.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.