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ACROSORGANICS-ZINC01586439

MMsINC code: MMs00009549

Type: Ionized
Formula: C5H14NO+
SMILES:   O(CCC[NH3+])CC
InChI:   InChI=1/C5H13NO/c1-2-7-5-3-4-6/h2-6H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=2.56208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.07087  SlogP: -0.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577022  Sterimol/B1: 2.13565  Sterimol/B2: 2.37852  Sterimol/B3: 2.38014
  Sterimol/B4: 3.21661  Sterimol/L: 11.8315 
 
 Surface and Volume Properties
  Accessible surface: 326.492  Positive charged surface: 292.837  Negative charged surface: 33.655  Volume: 124.25
  Hydrophobic surface: 217.4  Hydrophilic surface: 109.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs00009548
ACROSORGANICS-ZINC01586439