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PUBCHEM-ZINC05842254

 MMsINC code: MMs03411419
Type: Neutral
Formula: C5H13NO
SMILES:   OC(CCC)CN
InChI:   InChI=1/C5H13NO/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.165 g/mol  logS: -0.12356  SlogP: 0.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10403  Sterimol/B1: 2.61266  Sterimol/B2: 2.89004  Sterimol/B3: 3.10141
  Sterimol/B4: 3.56527  Sterimol/L: 10.6708 
 
 Surface and Volume Properties
  Accessible surface: 303.513  Positive charged surface: 243.01  Negative charged surface: 60.5031  Volume: 120.625
  Hydrophobic surface: 180.33  Hydrophilic surface: 123.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03411420
PUBCHEM-ZINC05842254