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APOLLO-ZINC02243428

 MMsINC code: MMs00051291
Type: Neutral
Formula: C10H22N2O2
SMILES:   O(C(OCC)CN1CCNCC1)CC
InChI:   InChI=1/C10H22N2O2/c1-3-13-10(14-4-2)9-12-7-5-11-6-8-12/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -0.22464  SlogP: 0.2907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199452  Sterimol/B1: 2.35502  Sterimol/B2: 2.39542  Sterimol/B3: 5.01439
  Sterimol/B4: 7.49711  Sterimol/L: 11.2823 
 
 Surface and Volume Properties
  Accessible surface: 455.478  Positive charged surface: 396.219  Negative charged surface: 59.2597  Volume: 218.875
  Hydrophobic surface: 371.927  Hydrophilic surface: 83.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00051292
APOLLO-ZINC02243428