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ACROSORGANICS-ZINC04262265

 MMsINC code: MMs00017366
Type: Neutral
Formula: C6H11NO2
SMILES:   O1CC(NC1=O)C(C)C
InChI:   InChI=1/C6H11NO2/c1-4(2)5-3-9-6(8)7-5/h4-5H,3H2,1-2H3,(H,7,8)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.71952  SlogP: 0.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401649  Sterimol/B1: 2.77837  Sterimol/B2: 2.97212  Sterimol/B3: 3.63022
  Sterimol/B4: 3.96711  Sterimol/L: 8.85122 
 
 Surface and Volume Properties
  Accessible surface: 296.673  Positive charged surface: 204.247  Negative charged surface: 92.426  Volume: 127.875
  Hydrophobic surface: 166.036  Hydrophilic surface: 130.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.