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ACROSORGANICS-ZINC02379477

 MMsINC code: MMs00013422
Type: Neutral
Formula: C8H18N2O
SMILES:   O(CCN1CCNCC1)CC
InChI:   InChI=1/C8H18N2O/c1-2-11-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: 0.12594  SlogP: -0.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187369  Sterimol/B1: 2.33541  Sterimol/B2: 3.30295  Sterimol/B3: 4.22274
  Sterimol/B4: 5.31069  Sterimol/L: 11.706 
 
 Surface and Volume Properties
  Accessible surface: 398.027  Positive charged surface: 361.445  Negative charged surface: 36.5817  Volume: 177.375
  Hydrophobic surface: 337.758  Hydrophilic surface: 60.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00013423
ACROSORGANICS-ZINC02379477