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PUBCHEM-ZINC05460928

 MMsINC code: MMs03276500
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCC)CCCCCC
InChI:   InChI=1/C9H19NO/c1-3-5-6-7-8-9(11)10-4-2/h3-8H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.18689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.36033  SlogP: 2.0929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282227  Sterimol/B1: 2.3749  Sterimol/B2: 2.3758  Sterimol/B3: 2.95
  Sterimol/B4: 2.99631  Sterimol/L: 15.8955 
 
 Surface and Volume Properties
  Accessible surface: 420.981  Positive charged surface: 330.921  Negative charged surface: 90.0603  Volume: 184.25
  Hydrophobic surface: 325.975  Hydrophilic surface: 95.006
 
 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.