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NCID-ZINC01686890

 MMsINC code: MMs02319693
Type: Neutral
Formula: C14H17NO5
SMILES:   O(C(=O)C(C(OCC)=O)=CN(O)c1ccccc1)CC
InChI:   InChI=1/C14H17NO5/c1-3-19-13(16)12(14(17)20-4-2)10-15(18)11-8-6-5-7-9-11/h5-10,18H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=68.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.292 g/mol  logS: -2.73765  SlogP: 1.8923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474959  Sterimol/B1: 2.31042  Sterimol/B2: 2.49764  Sterimol/B3: 4.52598
  Sterimol/B4: 8.63811  Sterimol/L: 15.8132 
 
 Surface and Volume Properties
  Accessible surface: 542.583  Positive charged surface: 330.748  Negative charged surface: 211.835  Volume: 263.375
  Hydrophobic surface: 410.001  Hydrophilic surface: 132.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.