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PUBCHEM-ZINC06069522

 MMsINC code: MMs03522427
Type: Neutral
Formula: C13H18N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C)C(=O)N(CC=C)C1=O
InChI:   InChI=1/C13H18N2O5/c1-3-4-14-12(18)8(2)6-15(13(14)19)11-5-9(17)10(7-16)20-11/h3,6,9-11,16-17H,1,4-5,7H2,2H3/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -0.68315  SlogP: -0.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150827  Sterimol/B1: 1.969  Sterimol/B2: 3.926  Sterimol/B3: 4.67059
  Sterimol/B4: 7.15716  Sterimol/L: 14.2034 
 
 Surface and Volume Properties
  Accessible surface: 511.532  Positive charged surface: 341.051  Negative charged surface: 170.481  Volume: 259.875
  Hydrophobic surface: 288.042  Hydrophilic surface: 223.49
 
 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.