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PUBCHEM-ZINC00157189

 MMsINC code: MMs02635961
Type: Neutral
Formula: C12H11NO4
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(=O)CC1
InChI:   InChI=1/C12H11NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -2.18914  SlogP: 1.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862901  Sterimol/B1: 2.68186  Sterimol/B2: 3.61704  Sterimol/B3: 3.6205
  Sterimol/B4: 4.99005  Sterimol/L: 13.7952 
 
 Surface and Volume Properties
  Accessible surface: 447.061  Positive charged surface: 254.197  Negative charged surface: 192.865  Volume: 211.25
  Hydrophobic surface: 321.43  Hydrophilic surface: 125.631
 
 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.