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NCID-ZINC01709636

 MMsINC code: MMs02337016
Type: Neutral
Formula: C12H20N2O7
SMILES:   O(C(=O)C(NC(=O)CC(N)C(O)=O)CC(OCC)=O)CC
InChI:   InChI=1/C12H20N2O7/c1-3-20-10(16)6-8(12(19)21-4-2)14-9(15)5-7(13)11(17)18/h7-8H,3-6,13H2,1-2H3,(H,14,15)(H,17,18)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.299 g/mol  logS: -0.68491  SlogP: -1.2105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787596  Sterimol/B1: 2.50169  Sterimol/B2: 2.79657  Sterimol/B3: 3.89456
  Sterimol/B4: 12.0158  Sterimol/L: 14.2301 
 
 Surface and Volume Properties
  Accessible surface: 585.884  Positive charged surface: 411.431  Negative charged surface: 174.453  Volume: 275
  Hydrophobic surface: 304.76  Hydrophilic surface: 281.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.