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PUBCHEM-ZINC05932981

 MMsINC code: MMs03450921
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCCC(C1)CC
InChI:   InChI=1/C7H13NO/c1-2-6-3-4-8-7(9)5-6/h6H,2-5H2,1H3,(H,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.75727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -1.22785  SlogP: 0.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141303  Sterimol/B1: 2.56939  Sterimol/B2: 3.26542  Sterimol/B3: 3.93892
  Sterimol/B4: 4.16721  Sterimol/L: 9.83627 
 
 Surface and Volume Properties
  Accessible surface: 316.044  Positive charged surface: 237.972  Negative charged surface: 78.0719  Volume: 136.75
  Hydrophobic surface: 216.353  Hydrophilic surface: 99.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.