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NCID-ZINC01687366

 MMsINC code: MMs02320096
Type: Neutral
Formula: C5H11NO2
SMILES:   OCCNC(=O)CC
InChI:   InChI=1/C5H11NO2/c1-2-5(8)6-3-4-7/h7H,2-4H2,1H3,(H,6,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.78561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.2303  SlogP: -0.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061865  Sterimol/B1: 2.49304  Sterimol/B2: 2.78087  Sterimol/B3: 3.0359
  Sterimol/B4: 3.12229  Sterimol/L: 10.8028 
 
 Surface and Volume Properties
  Accessible surface: 317.115  Positive charged surface: 246.062  Negative charged surface: 71.0539  Volume: 123.125
  Hydrophobic surface: 196.23  Hydrophilic surface: 120.885
 
 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.