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ASINEX-ZINC01233468

MMsINC code: MMs00233527

Type: Neutral
Formula: C7H16N2O2
SMILES:   O1CCN(CC1)CC(O)CN
InChI:   InChI=1/C7H16N2O2/c8-5-7(10)6-9-1-3-11-4-2-9/h7,10H,1-6,8H2/t7-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.73127  SlogP: -1.3618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119028  Sterimol/B1: 2.62016  Sterimol/B2: 2.82644  Sterimol/B3: 3.81232
  Sterimol/B4: 4.78897  Sterimol/L: 11.6338 
 
 Surface and Volume Properties
  Accessible surface: 364.756  Positive charged surface: 320.238  Negative charged surface: 44.5181  Volume: 162.625
  Hydrophobic surface: 246.643  Hydrophilic surface: 118.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00233528
ASINEX-ZINC01233468