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PUBCHEM-ZINC06521152

 MMsINC code: MMs03779553
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C2(C(OCC2)CC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C12H16N2O5/c1-7-5-14(11(17)13-10(7)16)9-4-8-12(6-15,19-9)2-3-18-8/h5,8-9,15H,2-4,6H2,1H3,(H,13,16,17)/t8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.9887  SlogP: -0.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869191  Sterimol/B1: 2.0407  Sterimol/B2: 3.00277  Sterimol/B3: 3.18331
  Sterimol/B4: 6.93546  Sterimol/L: 13.0335 
 
 Surface and Volume Properties
  Accessible surface: 433.934  Positive charged surface: 295.23  Negative charged surface: 138.705  Volume: 233.125
  Hydrophobic surface: 261.434  Hydrophilic surface: 172.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.