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ACROSORGANICS-ZINC02570076

 MMsINC code: MMs00014629
Type: Neutral
Formula: C8H17NO
SMILES:   OC1CCCCCC1CN
InChI:   InChI=1/C8H17NO/c9-6-7-4-2-1-3-5-8(7)10/h7-8,10H,1-6,9H2/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=31.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.94028  SlogP: 0.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194725  Sterimol/B1: 2.93582  Sterimol/B2: 3.06854  Sterimol/B3: 3.23911
  Sterimol/B4: 5.49127  Sterimol/L: 9.9225 
 
 Surface and Volume Properties
  Accessible surface: 335.582  Positive charged surface: 273.641  Negative charged surface: 61.9413  Volume: 157.375
  Hydrophobic surface: 239.071  Hydrophilic surface: 96.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00014630
ACROSORGANICS-ZINC02570076