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ACROSORGANICS-ZINC01841184

MMsINC code: MMs00011978

Type: Ionized
Formula: C5H14NO+
SMILES:   OCCCCC[NH3+]
InChI:   InChI=1/C5H13NO/c6-4-2-1-3-5-7/h7H,1-6H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.73898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.33972  SlogP: -0.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708717  Sterimol/B1: 2.28319  Sterimol/B2: 2.5081  Sterimol/B3: 2.57372
  Sterimol/B4: 3.12882  Sterimol/L: 11.3112 
 
 Surface and Volume Properties
  Accessible surface: 318.007  Positive charged surface: 281.451  Negative charged surface: 36.5555  Volume: 123.5
  Hydrophobic surface: 183.793  Hydrophilic surface: 134.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00011977
ACROSORGANICS-ZINC01841184