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PUBCHEM-ZINC02047473

 MMsINC code: MMs02865399
Type: Neutral
Formula: C8H19NO
SMILES:   OCNC(CCCCC)C
InChI:   InChI=1/C8H19NO/c1-3-4-5-6-8(2)9-7-10/h8-10H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.246 g/mol  logS: -1.26229  SlogP: 1.4946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061799  Sterimol/B1: 2.66389  Sterimol/B2: 2.94474  Sterimol/B3: 3.78126
  Sterimol/B4: 4.17754  Sterimol/L: 13.1545 
 
 Surface and Volume Properties
  Accessible surface: 389.232  Positive charged surface: 315.557  Negative charged surface: 73.6755  Volume: 174
  Hydrophobic surface: 271.26  Hydrophilic surface: 117.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.