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PUBCHEM-ZINC05862978

 MMsINC code: MMs03422658
Type: Neutral
Formula: C12H18N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(OCC)=NC1=O
InChI:   InChI=1/C12H18N2O5/c1-3-18-11-7(2)5-14(12(17)13-11)10-4-8(16)9(6-15)19-10/h5,8-10,15-16H,3-4,6H2,1-2H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -0.95049  SlogP: 0.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100224  Sterimol/B1: 2.51848  Sterimol/B2: 3.8946  Sterimol/B3: 4.30892
  Sterimol/B4: 6.52327  Sterimol/L: 14.1472 
 
 Surface and Volume Properties
  Accessible surface: 501.009  Positive charged surface: 364.99  Negative charged surface: 136.019  Volume: 247.75
  Hydrophobic surface: 324.113  Hydrophilic surface: 176.896
 
 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.