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PUBCHEM-ZINC05965957

 MMsINC code: MMs03465895
Type: Neutral
Formula: C6H9NO2
SMILES:   O=C1N(C)C(=O)CCC1
InChI:   InChI=1/C6H9NO2/c1-7-5(8)3-2-4-6(7)9/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.232859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: -0.15888  SlogP: 0.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1318  Sterimol/B1: 2.82153  Sterimol/B2: 2.92227  Sterimol/B3: 3.95085
  Sterimol/B4: 3.95152  Sterimol/L: 8.75107 
 
 Surface and Volume Properties
  Accessible surface: 293.186  Positive charged surface: 210.523  Negative charged surface: 82.6627  Volume: 120.375
  Hydrophobic surface: 213.897  Hydrophilic surface: 79.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.