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AURORAFEINCHEMIE-ZINC01250529

 MMsINC code: MMs00448161
Type: Neutral
Formula: C7H16N2O2
SMILES:   ONC1(CCCCC1NO)C
InChI:   InChI=1/C7H16N2O2/c1-7(9-11)5-3-2-4-6(7)8-10/h6,8-11H,2-5H2,1H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.13683  SlogP: 0.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373665  Sterimol/B1: 2.5122  Sterimol/B2: 2.72762  Sterimol/B3: 4.41153
  Sterimol/B4: 5.745  Sterimol/L: 9.69247 
 
 Surface and Volume Properties
  Accessible surface: 346.954  Positive charged surface: 262.089  Negative charged surface: 84.8653  Volume: 162.25
  Hydrophobic surface: 198.215  Hydrophilic surface: 148.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.