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NCID-ZINC01562142

 MMsINC code: MMs02224163
Type: Ionized
Formula: C6H14NO2+
SMILES:   OC1CCC[NH2+]C1CO
InChI:   InChI=1/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/p+1/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.183 g/mol  logS: 0.51961  SlogP: -1.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209821  Sterimol/B1: 2.8376  Sterimol/B2: 3.27047  Sterimol/B3: 3.45928
  Sterimol/B4: 4.10458  Sterimol/L: 9.68077 
 
 Surface and Volume Properties
  Accessible surface: 312.598  Positive charged surface: 273.373  Negative charged surface: 39.2249  Volume: 135.75
  Hydrophobic surface: 196.438  Hydrophilic surface: 116.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02224162
NCID-ZINC01562142