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NCID-ZINC05811138

 MMsINC code: MMs02500598
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)=37.8579 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: 0.160838  Sterimol/B1: 2.56985  Sterimol/B2: 2.77349  Sterimol/B3: 4.59086
  Sterimol/B4: 4.94801  Sterimol/L: 13.4223 
 
 Surface and Volume Properties
  Accessible surface: 448.43  Positive charged surface: 315.463  Negative charged surface: 132.967  Volume: 232.25
  Hydrophobic surface: 245.877  Hydrophilic surface: 202.553
 
 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.