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PUBCHEM-ZINC02171775

 MMsINC code: MMs02880351
Type: Ionized
Formula: C4H12NO+
SMILES:   OC(C[NH2+]C)C
InChI:   InChI=1/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3/p+1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.62757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.146 g/mol  logS: 0.54224  SlogP: -1.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128698  Sterimol/B1: 2.4162  Sterimol/B2: 2.63451  Sterimol/B3: 3.0132
  Sterimol/B4: 3.73469  Sterimol/L: 9.55449 
 
 Surface and Volume Properties
  Accessible surface: 279.008  Positive charged surface: 245.775  Negative charged surface: 33.2323  Volume: 104.25
  Hydrophobic surface: 163.834  Hydrophilic surface: 115.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02880350
PUBCHEM-ZINC02171775