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PUBCHEM-ZINC05132930

 MMsINC code: MMs03207867
Type: Neutral
Formula: C14H19NO5
SMILES:   O(CC(O)COC(=O)N)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C14H19NO5/c1-3-4-10-5-6-12(13(7-10)18-2)19-8-11(16)9-20-14(15)17/h3-7,11,16H,8-9H2,1-2H3,(H2,15,17)/b4-3+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.308 g/mol  logS: -3.06557  SlogP: 1.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177493  Sterimol/B1: 2.50276  Sterimol/B2: 2.57174  Sterimol/B3: 3.38696
  Sterimol/B4: 8.52406  Sterimol/L: 18.2576 
 
 Surface and Volume Properties
  Accessible surface: 568.275  Positive charged surface: 397.286  Negative charged surface: 170.989  Volume: 269.875
  Hydrophobic surface: 368.26  Hydrophilic surface: 200.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.