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PUBCHEM-ZINC05191506

 MMsINC code: MMs03222336
Type: Neutral
Formula: C6H13NO
SMILES:   OCCC1NCCC1
InChI:   InChI=1/C6H13NO/c8-5-3-6-2-1-4-7-6/h6-8H,1-5H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.09091  SlogP: 0.1208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129639  Sterimol/B1: 2.55645  Sterimol/B2: 3.11856  Sterimol/B3: 3.44729
  Sterimol/B4: 3.62097  Sterimol/L: 10.4294 
 
 Surface and Volume Properties
  Accessible surface: 310.737  Positive charged surface: 261.377  Negative charged surface: 49.3603  Volume: 126
  Hydrophobic surface: 234.51  Hydrophilic surface: 76.227
 
 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


MMs03222337
PUBCHEM-ZINC05191506