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CHEMBRIDGE-ZINC04956361

 MMsINC code: MMs00815306
Type: Neutral
Formula: C9H17NO
SMILES:   O=C1NCCCCC1CCC
InChI:   InChI=1/C9H17NO/c1-2-5-8-6-3-4-7-10-9(8)11/h8H,2-7H2,1H3,(H,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -1.63139  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355506  Sterimol/B1: 3.13085  Sterimol/B2: 3.28264  Sterimol/B3: 4.60541
  Sterimol/B4: 5.00331  Sterimol/L: 10.1027 
 
 Surface and Volume Properties
  Accessible surface: 352.249  Positive charged surface: 262.125  Negative charged surface: 90.1233  Volume: 167.25
  Hydrophobic surface: 259.767  Hydrophilic surface: 92.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.