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PUBCHEM-ZINC05134475

 MMsINC code: MMs03209444
Type: Ionized
Formula: C7H14NO2+
SMILES:   OC1C2[NH2+]C(C1)CCC2O
InChI:   InChI=1/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/p+1/t4-,5+,6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.194 g/mol  logS: 0.169  SlogP: -1.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417334  Sterimol/B1: 2.41564  Sterimol/B2: 3.36006  Sterimol/B3: 3.39623
  Sterimol/B4: 5.02195  Sterimol/L: 8.92947 
 
 Surface and Volume Properties
  Accessible surface: 314.166  Positive charged surface: 259.696  Negative charged surface: 54.4704  Volume: 143.375
  Hydrophobic surface: 189.725  Hydrophilic surface: 124.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03209443
PUBCHEM-ZINC05134475