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CHEMBLOCK-ZINC01235134

 MMsINC code: MMs00517876
Type: Neutral
Formula: C6H13NO2
SMILES:   O1CCOCC1CNC
InChI:   InChI=1/C6H13NO2/c1-7-4-6-5-8-2-3-9-6/h6-7H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.2084  SlogP: -0.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951761  Sterimol/B1: 2.56192  Sterimol/B2: 3.16608  Sterimol/B3: 3.19526
  Sterimol/B4: 4.06359  Sterimol/L: 11.0581 
 
 Surface and Volume Properties
  Accessible surface: 327.14  Positive charged surface: 299.171  Negative charged surface: 27.9682  Volume: 136.875
  Hydrophobic surface: 280.271  Hydrophilic surface: 46.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00517877
CHEMBLOCK-ZINC01235134