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PUBCHEM-ZINC06379774

 MMsINC code: MMs03693119
Type: Tautomer
Formula: C14H21NO
SMILES:   Oc1cc(ccc1/C(=N/CCCC)/CC)C
InChI:   InChI=1/C14H21NO/c1-4-6-9-15-13(5-2)12-8-7-11(3)10-14(12)16/h7-8,10,16H,4-6,9H2,1-3H3/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.14986  SlogP: 3.69982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533738  Sterimol/B1: 2.53118  Sterimol/B2: 2.69376  Sterimol/B3: 4.0903
  Sterimol/B4: 6.5059  Sterimol/L: 15.6004 
 
 Surface and Volume Properties
  Accessible surface: 489.715  Positive charged surface: 341.321  Negative charged surface: 148.394  Volume: 244.25
  Hydrophobic surface: 403.231  Hydrophilic surface: 86.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03693118
PUBCHEM-ZINC06379774