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NCID-ZINC06001769

 MMsINC code: MMs02514200
Type: Neutral
Formula: C12H18N2O6
SMILES:   O1C(CO)C(O)CC(N2C=CC(=O)NC2=O)C1OCC
InChI:   InChI=1/C12H18N2O6/c1-2-19-11-7(5-8(16)9(6-15)20-11)14-4-3-10(17)13-12(14)18/h3-4,7-9,11,15-16H,2,5-6H2,1H3,(H,13,17,18)/t7-,8+,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.284 g/mol  logS: -0.74581  SlogP: -1.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231211  Sterimol/B1: 2.53709  Sterimol/B2: 4.05804  Sterimol/B3: 4.18269
  Sterimol/B4: 6.77923  Sterimol/L: 13.6954 
 
 Surface and Volume Properties
  Accessible surface: 470.11  Positive charged surface: 332.221  Negative charged surface: 137.889  Volume: 250.125
  Hydrophobic surface: 256.294  Hydrophilic surface: 213.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.