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PUBCHEM-ZINC02020725

 MMsINC code: MMs02856016
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)CNCCC
InChI:   InChI=1/C16H26N2O3/c1-3-9-17-11-15(19)12-21-16(20)13-5-7-14(8-6-13)18-10-4-2/h5-8,15,17-19H,3-4,9-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.18543  SlogP: 2.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012989  Sterimol/B1: 2.42239  Sterimol/B2: 3.22877  Sterimol/B3: 3.60955
  Sterimol/B4: 6.22771  Sterimol/L: 21.8295 
 
 Surface and Volume Properties
  Accessible surface: 629.818  Positive charged surface: 461.382  Negative charged surface: 168.436  Volume: 310.75
  Hydrophobic surface: 471.009  Hydrophilic surface: 158.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02856017
PUBCHEM-ZINC02020725