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PUBCHEM-ZINC06524003

 MMsINC code: MMs03782075
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(CCC1N1C=C(CO)C(=O)NC1=O)CO
InChI:   InChI=1/C10H14N2O5/c13-4-6-3-12(10(16)11-9(6)15)8-2-1-7(5-14)17-8/h3,7-8,13-14H,1-2,4-5H2,(H,11,15,16)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.18233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.48732  SlogP: -1.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120469  Sterimol/B1: 2.98326  Sterimol/B2: 3.76311  Sterimol/B3: 3.81725
  Sterimol/B4: 4.91597  Sterimol/L: 12.7545 
 
 Surface and Volume Properties
  Accessible surface: 432.793  Positive charged surface: 310.682  Negative charged surface: 122.111  Volume: 209.125
  Hydrophobic surface: 216.523  Hydrophilic surface: 216.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.