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ASINEX-ZINC01233469

 MMsINC code: MMs00233529
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6495 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: 0.109491  Sterimol/B1: 2.47095  Sterimol/B2: 2.70872  Sterimol/B3: 3.73926
  Sterimol/B4: 5.22947  Sterimol/L: 11.7376 
 
 Surface and Volume Properties
  Accessible surface: 362.285  Positive charged surface: 317.325  Negative charged surface: 44.9595  Volume: 164.625
  Hydrophobic surface: 240.162  Hydrophilic surface: 122.123
 
 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


MMs00233530
ASINEX-ZINC01233469