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PUBCHEM-ZINC05019066

 MMsINC code: MMs03189961
Type: Neutral
Formula: C13H19NO
SMILES:   OC(C(N1CCCC1)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.93338  SlogP: 2.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959919  Sterimol/B1: 2.07601  Sterimol/B2: 2.76704  Sterimol/B3: 4.31249
  Sterimol/B4: 5.7433  Sterimol/L: 13.2531 
 
 Surface and Volume Properties
  Accessible surface: 429.651  Positive charged surface: 290.28  Negative charged surface: 139.372  Volume: 222
  Hydrophobic surface: 379.033  Hydrophilic surface: 50.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03189962
PUBCHEM-ZINC05019066