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NCID-ZINC04809144

 MMsINC code: MMs02409244
Type: Neutral
Formula: C4H9NO2
SMILES:   O=C(NO)CCC
InChI:   InChI=1/C4H9NO2/c1-2-3-4(6)5-7/h7H,2-3H2,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -0.39684  SlogP: 0.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570848  Sterimol/B1: 2.3287  Sterimol/B2: 2.37472  Sterimol/B3: 2.37597
  Sterimol/B4: 3.55792  Sterimol/L: 10.6016 
 
 Surface and Volume Properties
  Accessible surface: 282.819  Positive charged surface: 195.406  Negative charged surface: 87.4124  Volume: 104.375
  Hydrophobic surface: 131.385  Hydrophilic surface: 151.434
 
 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.