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ACROSORGANICS-ZINC00152726

 MMsINC code: MMs00004654
Type: Ionized
Formula: C6H14NO+
SMILES:   OC1CCCCC1[NH3+]
InChI:   InChI=1/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/p+1/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.92001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -0.01089  SlogP: -0.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264192  Sterimol/B1: 2.471  Sterimol/B2: 2.90655  Sterimol/B3: 3.02156
  Sterimol/B4: 4.97783  Sterimol/L: 8.72512 
 
 Surface and Volume Properties
  Accessible surface: 299.433  Positive charged surface: 262.024  Negative charged surface: 37.4091  Volume: 126.875
  Hydrophobic surface: 200.679  Hydrophilic surface: 98.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00004653
ACROSORGANICS-ZINC00152726