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PUBCHEM-ZINC05979667

 MMsINC code: MMs03475058
Type: Neutral
Formula: C15H23NO4
SMILES:   O(C(=O)CCN(Cc1ccccc1)CC(O)CO)CC
InChI:   InChI=1/C15H23NO4/c1-2-20-15(19)8-9-16(11-14(18)12-17)10-13-6-4-3-5-7-13/h3-7,14,17-18H,2,8-12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=72.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.46855  SlogP: 1.0614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0851586  Sterimol/B1: 2.89542  Sterimol/B2: 4.08489  Sterimol/B3: 4.44257
  Sterimol/B4: 5.86347  Sterimol/L: 16.8461 
 
 Surface and Volume Properties
  Accessible surface: 553.935  Positive charged surface: 399.133  Negative charged surface: 154.803  Volume: 286.375
  Hydrophobic surface: 411.025  Hydrophilic surface: 142.91
 
 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


MMs03475059
PUBCHEM-ZINC05979667