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SIAL-ZINC04538229

 MMsINC code: MMs03919491
Type: Neutral
Formula: C5H11NO
SMILES:   O1CCNC1CC
InChI:   InChI=1/C5H11NO/c1-2-5-6-3-4-7-5/h5-6H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.46594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.05867  SlogP: 0.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132163  Sterimol/B1: 2.63004  Sterimol/B2: 2.76222  Sterimol/B3: 3.17798
  Sterimol/B4: 3.74061  Sterimol/L: 9.43672 
 
 Surface and Volume Properties
  Accessible surface: 288.392  Positive charged surface: 243.065  Negative charged surface: 45.3277  Volume: 112
  Hydrophobic surface: 227.604  Hydrophilic surface: 60.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.