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PUBCHEM-ZINC05178485

 MMsINC code: MMs03220902
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)CCCCCC#N
InChI:   InChI=1/C7H11NO2/c8-6-4-2-1-3-5-7(9)10/h1-5H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.1553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.64635  SlogP: 1.54508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490303  Sterimol/B1: 2.1567  Sterimol/B2: 2.37504  Sterimol/B3: 2.37607
  Sterimol/B4: 3.75787  Sterimol/L: 13.5751 
 
 Surface and Volume Properties
  Accessible surface: 351.41  Positive charged surface: 236.487  Negative charged surface: 114.923  Volume: 144.875
  Hydrophobic surface: 172.457  Hydrophilic surface: 178.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03220903
PUBCHEM-ZINC05178485