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PUBCHEM-ZINC05535450

 MMsINC code: MMs03301026
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)CCCCCNC
InChI:   InChI=1/C7H15NO2/c1-8-6-4-2-3-5-7(9)10/h8H,2-6H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.11443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.15945  SlogP: 0.8508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380269  Sterimol/B1: 2.4816  Sterimol/B2: 2.57355  Sterimol/B3: 2.68038
  Sterimol/B4: 3.26946  Sterimol/L: 14.2838 
 
 Surface and Volume Properties
  Accessible surface: 375.767  Positive charged surface: 303.972  Negative charged surface: 71.7947  Volume: 157.125
  Hydrophobic surface: 250.239  Hydrophilic surface: 125.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.