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ACROSORGANICS-ZINC02527981

 MMsINC code: MMs00013946
Type: Neutral
Formula: C8H20N2O2
SMILES:   O(CCCN)CCOCCCN
InChI:   InChI=1/C8H20N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 0.33792  SlogP: -0.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401111  Sterimol/B1: 2.63521  Sterimol/B2: 3.15032  Sterimol/B3: 3.31302
  Sterimol/B4: 4.87497  Sterimol/L: 15.5251 
 
 Surface and Volume Properties
  Accessible surface: 458.25  Positive charged surface: 410.543  Negative charged surface: 47.7066  Volume: 194
  Hydrophobic surface: 315.572  Hydrophilic surface: 142.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00013947
ACROSORGANICS-ZINC02527981