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PUBCHEM-ZINC02035190

 MMsINC code: MMs02860932
Type: Ionized
Formula: C5H14NO2+
SMILES:   OC(C[NH2+]CCO)C
InChI:   InChI=1/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3/p+1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.172 g/mol  logS: 0.74478  SlogP: -2.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088431  Sterimol/B1: 2.57846  Sterimol/B2: 3.15812  Sterimol/B3: 3.21096
  Sterimol/B4: 3.5779  Sterimol/L: 10.7233 
 
 Surface and Volume Properties
  Accessible surface: 329.118  Positive charged surface: 279.643  Negative charged surface: 49.475  Volume: 129.875
  Hydrophobic surface: 193.365  Hydrophilic surface: 135.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02860931
PUBCHEM-ZINC02035190