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NCID-ZINC00074758

 MMsINC code: MMs02213374
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N)CCC1CCCCC1
InChI:   InChI=1/C9H17NO/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.38861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -3.06751  SlogP: 1.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844852  Sterimol/B1: 2.69139  Sterimol/B2: 3.27153  Sterimol/B3: 3.47094
  Sterimol/B4: 4.22388  Sterimol/L: 12.3139 
 
 Surface and Volume Properties
  Accessible surface: 366.1  Positive charged surface: 286.206  Negative charged surface: 79.894  Volume: 170.375
  Hydrophobic surface: 257.533  Hydrophilic surface: 108.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.