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ACROSORGANICS-ZINC01850036

 MMsINC code: MMs00012106
Type: Neutral
Formula: C4H11N
SMILES:   NC(CC)C
InChI:   InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.43374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.139 g/mol  logS: -0.13809  SlogP: 0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211951  Sterimol/B1: 2.81125  Sterimol/B2: 3.01583  Sterimol/B3: 3.1887
  Sterimol/B4: 3.46534  Sterimol/L: 8.42737 
 
 Surface and Volume Properties
  Accessible surface: 256.638  Positive charged surface: 198.153  Negative charged surface: 58.4855  Volume: 94.625
  Hydrophobic surface: 160.28  Hydrophilic surface: 96.358
 
 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


MMs00012107
ACROSORGANICS-ZINC01850036