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PUBCHEM-ZINC03105167

 MMsINC code: MMs02994417
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC1CCCC1)c1ccc(cc1C)C
InChI:   InChI=1/C16H25NO2/c1-12-7-8-16(13(2)9-12)19-11-15(18)10-17-14-5-3-4-6-14/h7-9,14-15,17-18H,3-6,10-11H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.58997  SlogP: 2.57534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328924  Sterimol/B1: 2.73177  Sterimol/B2: 3.42599  Sterimol/B3: 3.55746
  Sterimol/B4: 6.04985  Sterimol/L: 17.915 
 
 Surface and Volume Properties
  Accessible surface: 567.552  Positive charged surface: 408.886  Negative charged surface: 158.666  Volume: 287.5
  Hydrophobic surface: 514.973  Hydrophilic surface: 52.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02994418
PUBCHEM-ZINC03105167