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ACROSORGANICS-ZINC05023935

 MMsINC code: MMs00018657
Type: Neutral
Formula: C5H13N
SMILES:   NC(CC)CC
InChI:   InChI=1/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=-1.57338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.166 g/mol  logS: -0.33986  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165138  Sterimol/B1: 2.57843  Sterimol/B2: 3.13392  Sterimol/B3: 3.19087
  Sterimol/B4: 3.56017  Sterimol/L: 9.7372 
 
 Surface and Volume Properties
  Accessible surface: 284.934  Positive charged surface: 219.973  Negative charged surface: 64.9611  Volume: 111.25
  Hydrophobic surface: 194.571  Hydrophilic surface: 90.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00018658
ACROSORGANICS-ZINC05023935