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ACROSORGANICS-ZINC02041084

 MMsINC code: MMs00012729
Type: Neutral
Formula: C6H13N
SMILES:   N1CCCCC1C
InChI:   InChI=1/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.29283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.43884  SlogP: 1.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188552  Sterimol/B1: 2.80812  Sterimol/B2: 2.99419  Sterimol/B3: 3.59547
  Sterimol/B4: 3.64298  Sterimol/L: 8.8019 
 
 Surface and Volume Properties
  Accessible surface: 290.306  Positive charged surface: 242.09  Negative charged surface: 48.2156  Volume: 119.5
  Hydrophobic surface: 244.425  Hydrophilic surface: 45.881
 
 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


MMs00012730
ACROSORGANICS-ZINC02041084