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NCID-ZINC01647034

 MMsINC code: MMs02287617
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C1(NC)CC1
InChI:   InChI=1/C5H9NO2/c1-6-5(2-3-5)4(7)8/h6H,2-3H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.0943  SlogP: -0.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295314  Sterimol/B1: 2.97755  Sterimol/B2: 3.00829  Sterimol/B3: 3.22642
  Sterimol/B4: 4.78988  Sterimol/L: 8.46281 
 
 Surface and Volume Properties
  Accessible surface: 287.404  Positive charged surface: 199.701  Negative charged surface: 87.7026  Volume: 115
  Hydrophobic surface: 138.145  Hydrophilic surface: 149.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.