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NCID-ZINC01856854

 MMsINC code: MMs02372254
Type: Neutral
Formula: C12H16N2O4
SMILES:   OC1CC(N2C=C(C)C(=O)NC2=O)C2CC12CO
InChI:   InChI=1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -0.64737  SlogP: -0.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212532  Sterimol/B1: 1.969  Sterimol/B2: 3.19068  Sterimol/B3: 4.16706
  Sterimol/B4: 7.01754  Sterimol/L: 11.1781 
 
 Surface and Volume Properties
  Accessible surface: 434.047  Positive charged surface: 289.812  Negative charged surface: 144.234  Volume: 228
  Hydrophobic surface: 217.108  Hydrophilic surface: 216.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.