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PUBCHEM-ZINC06416864

 MMsINC code: MMs03717910
Type: Neutral
Formula: C14H20N2O5
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Nc1ccccc1
InChI:   InChI=1/C14H20N2O5/c1-8(18)15-11-13(20)12(19)10(7-17)21-14(11)16-9-5-3-2-4-6-9/h2-6,10-14,16-17,19-20H,7H2,1H3,(H,15,18)/t10-,11+,12+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -0.92586  SlogP: -0.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159072  Sterimol/B1: 2.42303  Sterimol/B2: 2.54372  Sterimol/B3: 4.96166
  Sterimol/B4: 8.95509  Sterimol/L: 13.2965 
 
 Surface and Volume Properties
  Accessible surface: 522.405  Positive charged surface: 354.751  Negative charged surface: 167.655  Volume: 272.375
  Hydrophobic surface: 363.211  Hydrophilic surface: 159.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.