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PUBCHEM-ZINC05601029

 MMsINC code: MMs03320549
Type: Neutral
Formula: C13H15NO5
SMILES:   Oc1ccc(cc1)CC(NC(OCC=C)=O)C(O)=O
InChI:   InChI=1/C13H15NO5/c1-2-7-19-13(18)14-11(12(16)17)8-9-3-5-10(15)6-4-9/h2-6,11,15H,1,7-8H2,(H,14,18)(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.265 g/mol  logS: -1.79942  SlogP: 1.30007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885294  Sterimol/B1: 3.43356  Sterimol/B2: 3.46009  Sterimol/B3: 4.01438
  Sterimol/B4: 7.81951  Sterimol/L: 13.8519 
 
 Surface and Volume Properties
  Accessible surface: 514.868  Positive charged surface: 299.617  Negative charged surface: 215.25  Volume: 246.875
  Hydrophobic surface: 267.639  Hydrophilic surface: 247.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03320550
PUBCHEM-ZINC05601029