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PUBCHEM-ZINC05073600

 MMsINC code: MMs03197343
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CCCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C16H25NO2/c1-13-6-7-14(2)16(10-13)19-12-15(18)11-17-8-4-3-5-9-17/h6-7,10,15,18H,3-5,8-9,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.51915  SlogP: 2.52904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437721  Sterimol/B1: 2.03329  Sterimol/B2: 2.85669  Sterimol/B3: 4.10607
  Sterimol/B4: 7.57664  Sterimol/L: 16.4014 
 
 Surface and Volume Properties
  Accessible surface: 548.18  Positive charged surface: 407.271  Negative charged surface: 140.91  Volume: 283.125
  Hydrophobic surface: 507.977  Hydrophilic surface: 40.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03197344
PUBCHEM-ZINC05073600