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PUBCHEM-ZINC06521221

 MMsINC code: MMs03779628
Type: Neutral
Formula: C11H14N2O4
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(CC1CO)=C
InChI:   InChI=1/C11H14N2O4/c1-6-3-8(5-14)17-10(6)13-4-7(2)9(15)12-11(13)16/h4,8,10,14H,1,3,5H2,2H3,(H,12,15,16)/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -0.68142  SlogP: 0.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146417  Sterimol/B1: 2.2468  Sterimol/B2: 3.73766  Sterimol/B3: 4.55644
  Sterimol/B4: 4.79445  Sterimol/L: 12.8388 
 
 Surface and Volume Properties
  Accessible surface: 435.621  Positive charged surface: 286.497  Negative charged surface: 149.124  Volume: 216.75
  Hydrophobic surface: 240.409  Hydrophilic surface: 195.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.