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ACROSORGANICS-ZINC01530554

 MMsINC code: MMs00008927
Type: Ionized
Formula: C4H12NO2+
SMILES:   OCC[NH2+]CCO
InChI:   InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: 1.07199  SlogP: -2.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141216  Sterimol/B1: 2.25294  Sterimol/B2: 2.47023  Sterimol/B3: 3.12368
  Sterimol/B4: 3.63974  Sterimol/L: 9.67314 
 
 Surface and Volume Properties
  Accessible surface: 298.695  Positive charged surface: 269.375  Negative charged surface: 29.3197  Volume: 113.75
  Hydrophobic surface: 176.619  Hydrophilic surface: 122.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00008926
ACROSORGANICS-ZINC01530554