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PUBCHEM-ZINC05160612

 MMsINC code: MMs03216201
Type: Neutral
Formula: C13H19NO5
SMILES:   O1CC(O)C(O)C(O)C1(O)CNc1ccc(cc1)C
InChI:   InChI=1/C13H19NO5/c1-8-2-4-9(5-3-8)14-7-13(18)12(17)11(16)10(15)6-19-13/h2-5,10-12,14-18H,6-7H2,1H3/t10-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=95.1478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.297 g/mol  logS: -1.19254  SlogP: -0.79158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557828  Sterimol/B1: 3.55883  Sterimol/B2: 3.86777  Sterimol/B3: 3.87006
  Sterimol/B4: 4.35095  Sterimol/L: 15.5007 
 
 Surface and Volume Properties
  Accessible surface: 496.344  Positive charged surface: 344.542  Negative charged surface: 151.802  Volume: 248.875
  Hydrophobic surface: 326.733  Hydrophilic surface: 169.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.