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PUBCHEM-ZINC05394364

 MMsINC code: MMs03256826
Type: Neutral
Formula: C13H19NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1)C
InChI:   InChI=1/C13H19NO4/c1-7-3-5-9(6-4-7)14-13-12(17)11(16)10(15)8(2)18-13/h3-6,8,10-17H,1-2H3/t8-,10+,11+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=89.5329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -1.54706  SlogP: 0.23442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116613  Sterimol/B1: 3.43228  Sterimol/B2: 3.93896  Sterimol/B3: 4.44551
  Sterimol/B4: 4.95215  Sterimol/L: 13.5759 
 
 Surface and Volume Properties
  Accessible surface: 478.26  Positive charged surface: 312.759  Negative charged surface: 165.501  Volume: 244.5
  Hydrophobic surface: 323.853  Hydrophilic surface: 154.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.