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PUBCHEM-ZINC01998724

 MMsINC code: MMs02841172
Type: Neutral
Formula: C14H23NO
SMILES:   OC(C(NCCCCC)C)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-3-4-8-11-15-12(2)14(16)13-9-6-5-7-10-13/h5-7,9-10,12,14-16H,3-4,8,11H2,1-2H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.80947  SlogP: 2.9838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558606  Sterimol/B1: 2.36626  Sterimol/B2: 3.84838  Sterimol/B3: 4.29701
  Sterimol/B4: 4.36756  Sterimol/L: 17.0435 
 
 Surface and Volume Properties
  Accessible surface: 498.299  Positive charged surface: 341.498  Negative charged surface: 156.8  Volume: 251.625
  Hydrophobic surface: 407.696  Hydrophilic surface: 90.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02841173
PUBCHEM-ZINC01998724