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PUBCHEM-ZINC02000454

 MMsINC code: MMs02842762
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(=O)CCCN(CC)CC
InChI:   InChI=1/C8H17NO2/c1-3-9(4-2)7-5-6-8(10)11/h3-7H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.77882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -0.22238  SlogP: 1.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937257  Sterimol/B1: 2.14201  Sterimol/B2: 2.54536  Sterimol/B3: 3.62892
  Sterimol/B4: 6.63707  Sterimol/L: 11.9846 
 
 Surface and Volume Properties
  Accessible surface: 386.195  Positive charged surface: 284.774  Negative charged surface: 101.421  Volume: 174.5
  Hydrophobic surface: 242.01  Hydrophilic surface: 144.185
 
 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: no related molecules available.