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NCID-ZINC01580550

 MMsINC code: MMs02238131
Type: Neutral
Formula: C4H9NO2
SMILES:   O(CC)CNC=O
InChI:   InChI=1/C4H9NO2/c1-2-7-4-5-3-6/h3H,2,4H2,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.16526  SlogP: -0.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139285  Sterimol/B1: 2.4614  Sterimol/B2: 2.79601  Sterimol/B3: 3.02893
  Sterimol/B4: 3.72714  Sterimol/L: 9.57452 
 
 Surface and Volume Properties
  Accessible surface: 286.946  Positive charged surface: 222.138  Negative charged surface: 64.8081  Volume: 107.25
  Hydrophobic surface: 153.31  Hydrophilic surface: 133.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.