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ASINEX-ZINC04266301

 MMsINC code: MMs00322206
Type: Neutral
Formula: C8H16N2O3
SMILES:   OC(=O)CN1CCN(CC1)CCO
InChI:   InChI=1/C8H16N2O3/c11-6-5-9-1-3-10(4-2-9)7-8(12)13/h11H,1-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.227 g/mol  logS: 0.67154  SlogP: -1.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992393  Sterimol/B1: 2.37172  Sterimol/B2: 2.78385  Sterimol/B3: 3.54891
  Sterimol/B4: 4.81454  Sterimol/L: 12.699 
 
 Surface and Volume Properties
  Accessible surface: 388.811  Positive charged surface: 322.98  Negative charged surface: 65.8309  Volume: 181.5
  Hydrophobic surface: 241.417  Hydrophilic surface: 147.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.