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PUBCHEM-ZINC05666389

 MMsINC code: MMs03340283
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(N1CCCCC1CC)C(CC)C
InChI:   InChI=1/C12H23NO/c1-4-10(3)12(14)13-9-7-6-8-11(13)5-2/h10-11H,4-9H2,1-3H3/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -1.86637  SlogP: 2.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136415  Sterimol/B1: 2.57016  Sterimol/B2: 3.21363  Sterimol/B3: 3.41092
  Sterimol/B4: 7.31436  Sterimol/L: 11.6596 
 
 Surface and Volume Properties
  Accessible surface: 432.776  Positive charged surface: 329.509  Negative charged surface: 103.267  Volume: 222.25
  Hydrophobic surface: 354.302  Hydrophilic surface: 78.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.