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PUBCHEM-ZINC05378201

 MMsINC code: MMs03251205
Type: Neutral
Formula: C7H13NO
SMILES:   O=C(NC1CCCC1)C
InChI:   InChI=1/C7H13NO/c1-6(9)8-7-4-2-3-5-7/h7H,2-5H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.66175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.72639  SlogP: 1.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161806  Sterimol/B1: 2.80982  Sterimol/B2: 3.31177  Sterimol/B3: 3.44599
  Sterimol/B4: 3.63658  Sterimol/L: 10.4802 
 
 Surface and Volume Properties
  Accessible surface: 329.69  Positive charged surface: 238.152  Negative charged surface: 91.5372  Volume: 140.375
  Hydrophobic surface: 282.347  Hydrophilic surface: 47.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.