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ACROSORGANICS-ZINC02545313

 MMsINC code: MMs00014152
Type: Neutral
Formula: C8H18N2O2
SMILES:   O(CCN1CCNCC1)CCO
InChI:   InChI=1/C8H18N2O2/c11-6-8-12-7-5-10-3-1-9-2-4-10/h9,11H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.65569  SlogP: -1.0995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184902  Sterimol/B1: 2.35088  Sterimol/B2: 3.38391  Sterimol/B3: 3.98769
  Sterimol/B4: 5.17006  Sterimol/L: 11.6871 
 
 Surface and Volume Properties
  Accessible surface: 410.306  Positive charged surface: 379.864  Negative charged surface: 30.4427  Volume: 184.5
  Hydrophobic surface: 323.407  Hydrophilic surface: 86.899
 
 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


MMs00014153
ACROSORGANICS-ZINC02545313