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PUBCHEM-ZINC06039987

 MMsINC code: MMs03508614
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1C(CCCC1C)C)CCCCC
InChI:   InChI=1/C13H25NO/c1-4-5-6-10-13(15)14-11(2)8-7-9-12(14)3/h11-12H,4-10H2,1-3H3/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.82048  SlogP: 3.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514364  Sterimol/B1: 2.9086  Sterimol/B2: 3.05519  Sterimol/B3: 4.29777
  Sterimol/B4: 4.91751  Sterimol/L: 14.7097 
 
 Surface and Volume Properties
  Accessible surface: 462.524  Positive charged surface: 368.318  Negative charged surface: 94.206  Volume: 239
  Hydrophobic surface: 391.705  Hydrophilic surface: 70.819
 
 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.