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PUBCHEM-ZINC02383186

 MMsINC code: MMs02886254
Type: Neutral
Formula: C7H15NO2
SMILES:   O1CCN(CC1)CCCO
InChI:   InChI=1/C7H15NO2/c9-5-1-2-8-3-6-10-7-4-8/h9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: 0.22086  SlogP: -0.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877959  Sterimol/B1: 2.42745  Sterimol/B2: 2.85196  Sterimol/B3: 3.08608
  Sterimol/B4: 5.17629  Sterimol/L: 11.6185 
 
 Surface and Volume Properties
  Accessible surface: 347.491  Positive charged surface: 306.876  Negative charged surface: 40.6151  Volume: 152.5
  Hydrophobic surface: 277.579  Hydrophilic surface: 69.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02886255
PUBCHEM-ZINC02383186