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ENAMINE-ZINC01666051

 MMsINC code: MMs01243211
Type: Neutral
Formula: C7H13NO2
SMILES:   O1CC1CN1CCOCC1
InChI:   InChI=1/C7H13NO2/c1-3-9-4-2-8(1)5-7-6-10-7/h7H,1-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.07139  SlogP: -0.2826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108055  Sterimol/B1: 2.41772  Sterimol/B2: 2.87881  Sterimol/B3: 3.0322
  Sterimol/B4: 5.16376  Sterimol/L: 10.6997 
 
 Surface and Volume Properties
  Accessible surface: 332.89  Positive charged surface: 261.065  Negative charged surface: 71.8254  Volume: 147.375
  Hydrophobic surface: 292.179  Hydrophilic surface: 40.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01243212
ENAMINE-ZINC01666051