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PUBCHEM-ZINC02047806

 MMsINC code: MMs02865581
Type: Neutral
Formula: C6H13NO
SMILES:   OCN1CCCCC1
InChI:   InChI=1/C6H13NO/c8-6-7-4-2-1-3-5-7/h8H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.73595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: 0.25446  SlogP: 0.4221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157054  Sterimol/B1: 2.66511  Sterimol/B2: 3.10723  Sterimol/B3: 3.59396
  Sterimol/B4: 3.81207  Sterimol/L: 9.80857 
 
 Surface and Volume Properties
  Accessible surface: 303.303  Positive charged surface: 255.61  Negative charged surface: 47.6934  Volume: 127.25
  Hydrophobic surface: 237.973  Hydrophilic surface: 65.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.