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NCID-ZINC05081755

 MMsINC code: MMs02437819
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1NCC(CCC1)CC
InChI:   InChI=1/C8H15NO/c1-2-7-4-3-5-8(10)9-6-7/h7H,2-6H2,1H3,(H,9,10)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.6291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.11617  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152376  Sterimol/B1: 2.73482  Sterimol/B2: 3.30923  Sterimol/B3: 3.556
  Sterimol/B4: 4.14228  Sterimol/L: 10.5042 
 
 Surface and Volume Properties
  Accessible surface: 329.731  Positive charged surface: 241.592  Negative charged surface: 88.1391  Volume: 151.875
  Hydrophobic surface: 235.126  Hydrophilic surface: 94.605
 
 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.