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ACROSORGANICS-ZINC00154439

 MMsINC code: MMs00004897
Type: Neutral
Formula: C8H17NO
SMILES:   OC(CN1CCCCC1)C
InChI:   InChI=1/C8H17NO/c1-8(10)7-9-5-3-2-4-6-9/h8,10H,2-7H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.36725  SlogP: 0.8531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134313  Sterimol/B1: 2.78576  Sterimol/B2: 3.66385  Sterimol/B3: 3.70172
  Sterimol/B4: 3.88641  Sterimol/L: 11.2466 
 
 Surface and Volume Properties
  Accessible surface: 354.725  Positive charged surface: 288.942  Negative charged surface: 65.7831  Volume: 160.75
  Hydrophobic surface: 289.091  Hydrophilic surface: 65.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00004898
ACROSORGANICS-ZINC00154439