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PUBCHEM-ZINC02694565

 MMsINC code: MMs02911012
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CC(O)COC(CC)c1ccccc1
InChI:   InChI=1/C16H25NO3/c1-2-16(14-6-4-3-5-7-14)20-13-15(18)12-17-8-10-19-11-9-17/h3-7,15-16,18H,2,8-13H2,1H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.01689  SlogP: 1.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901834  Sterimol/B1: 2.41933  Sterimol/B2: 3.66226  Sterimol/B3: 3.73076
  Sterimol/B4: 7.21303  Sterimol/L: 16.2112 
 
 Surface and Volume Properties
  Accessible surface: 560.458  Positive charged surface: 423.746  Negative charged surface: 136.712  Volume: 291.125
  Hydrophobic surface: 486.113  Hydrophilic surface: 74.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02911013
PUBCHEM-ZINC02694565