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PUBCHEM-ZINC06521139

 MMsINC code: MMs03779539
Type: Neutral
Formula: C12H16N2O4
SMILES:   OC1CC(N2C=C(C)C(=O)NC2=O)C(=C)C1CO
InChI:   InChI=1/C12H16N2O4/c1-6-4-14(12(18)13-11(6)17)9-3-10(16)8(5-15)7(9)2/h4,8-10,15-16H,2-3,5H2,1H3,(H,13,17,18)/t8-,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.53184  SlogP: -0.2601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.379421  Sterimol/B1: 2.05325  Sterimol/B2: 4.20898  Sterimol/B3: 4.65753
  Sterimol/B4: 7.05084  Sterimol/L: 10.9497 
 
 Surface and Volume Properties
  Accessible surface: 436.274  Positive charged surface: 277.369  Negative charged surface: 158.905  Volume: 229.5
  Hydrophobic surface: 201.274  Hydrophilic surface: 235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.