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ACROSORGANICS-ZINC01694091

 MMsINC code: MMs00011247
Type: Neutral
Formula: C6H15NO
SMILES:   OCC(N)CCCC
InChI:   InChI=1/C6H15NO/c1-2-3-4-6(7)5-8/h6,8H,2-5,7H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=8.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.63878  SlogP: 0.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869126  Sterimol/B1: 2.71971  Sterimol/B2: 3.03547  Sterimol/B3: 3.29875
  Sterimol/B4: 3.35231  Sterimol/L: 11.8973 
 
 Surface and Volume Properties
  Accessible surface: 334.663  Positive charged surface: 274.401  Negative charged surface: 60.2628  Volume: 136.75
  Hydrophobic surface: 210.939  Hydrophilic surface: 123.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00011248
ACROSORGANICS-ZINC01694091