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ACROSORGANICS-ZINC01532522

 MMsINC code: MMs00009022
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N)CCCCN
InChI:   InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.42559  SlogP: -0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06995  Sterimol/B1: 2.6465  Sterimol/B2: 3.18464  Sterimol/B3: 3.39714
  Sterimol/B4: 3.6766  Sterimol/L: 12.029 
 
 Surface and Volume Properties
  Accessible surface: 360.515  Positive charged surface: 277.671  Negative charged surface: 82.8442  Volume: 148.75
  Hydrophobic surface: 147.911  Hydrophilic surface: 212.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00009023
ACROSORGANICS-ZINC01532522