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NCID-ZINC01569114

 MMsINC code: MMs02229795
Type: Neutral
Formula: C5H11NO2
SMILES:   OCCCCC(=O)N
InChI:   InChI=1/C5H11NO2/c6-5(8)3-1-2-4-7/h7H,1-4H2,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.212305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.04798  SlogP: -0.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520091  Sterimol/B1: 2.37491  Sterimol/B2: 2.37578  Sterimol/B3: 3.01502
  Sterimol/B4: 3.03732  Sterimol/L: 11.592 
 
 Surface and Volume Properties
  Accessible surface: 307.149  Positive charged surface: 236.187  Negative charged surface: 70.9625  Volume: 119.875
  Hydrophobic surface: 147.369  Hydrophilic surface: 159.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.