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NCID-ZINC01687615

 MMsINC code: MMs02320321
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)CNCCC
InChI:   InChI=1/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.1177  SlogP: 0.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531553  Sterimol/B1: 2.46696  Sterimol/B2: 2.5375  Sterimol/B3: 2.59071
  Sterimol/B4: 3.35997  Sterimol/L: 11.7868 
 
 Surface and Volume Properties
  Accessible surface: 316.999  Positive charged surface: 232.451  Negative charged surface: 84.5485  Volume: 122.125
  Hydrophobic surface: 174.598  Hydrophilic surface: 142.401
 
 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.