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NCID-ZINC05811139

 MMsINC code: MMs02500599
Type: Neutral
Formula: C12H18N2O4
SMILES:   OC1CC(N2C=C(C)C(=O)NC2=O)C(C)C1CO
InChI:   InChI=1/C12H18N2O4/c1-6-4-14(12(18)13-11(6)17)9-3-10(16)8(5-15)7(9)2/h4,7-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8+,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -0.74941  SlogP: -0.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.389855  Sterimol/B1: 2.23617  Sterimol/B2: 3.92094  Sterimol/B3: 4.36749
  Sterimol/B4: 6.58632  Sterimol/L: 10.6797 
 
 Surface and Volume Properties
  Accessible surface: 427.278  Positive charged surface: 289.16  Negative charged surface: 138.118  Volume: 229.75
  Hydrophobic surface: 216.679  Hydrophilic surface: 210.599
 
 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.