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PUBCHEM-ZINC05162451

 MMsINC code: MMs03217935
Type: Neutral
Formula: C13H19NO3
SMILES:   O1C(CCO)C1COCCNc1ccccc1
InChI:   InChI=1/C13H19NO3/c15-8-6-12-13(17-12)10-16-9-7-14-11-4-2-1-3-5-11/h1-5,12-15H,6-10H2/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=55.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.61469  SlogP: 1.2649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345745  Sterimol/B1: 3.1635  Sterimol/B2: 3.43494  Sterimol/B3: 3.67177
  Sterimol/B4: 4.67799  Sterimol/L: 17.9935 
 
 Surface and Volume Properties
  Accessible surface: 516.379  Positive charged surface: 353.358  Negative charged surface: 163.022  Volume: 245.125
  Hydrophobic surface: 413.278  Hydrophilic surface: 103.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.