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NCID-ZINC01604892

 MMsINC code: MMs02257242
Type: Neutral
Formula: C12H20N2O4
SMILES:   O1C(C)(C)C1C(=O)NCCNC(=O)C1OC1(C)C
InChI:   InChI=1/C12H20N2O4/c1-11(2)7(17-11)9(15)13-5-6-14-10(16)8-12(3,4)18-8/h7-8H,5-6H2,1-4H3,(H,13,15)(H,14,16)/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -1.82748  SlogP: -0.4264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05348  Sterimol/B1: 2.47158  Sterimol/B2: 2.79776  Sterimol/B3: 4.41331
  Sterimol/B4: 4.95422  Sterimol/L: 16.4023 
 
 Surface and Volume Properties
  Accessible surface: 512.458  Positive charged surface: 323.776  Negative charged surface: 188.682  Volume: 254
  Hydrophobic surface: 380.883  Hydrophilic surface: 131.575
 
 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.