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PUBCHEM-ZINC05960544

 MMsINC code: MMs03461972
Type: Neutral
Formula: C10H22N2O2
SMILES:   OC(CN1CCN(CC1)C(O)CC)C
InChI:   InChI=1/C10H22N2O2/c1-3-10(14)12-6-4-11(5-7-12)8-9(2)13/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: 0.133  SlogP: -0.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771055  Sterimol/B1: 2.48088  Sterimol/B2: 2.92239  Sterimol/B3: 3.61773
  Sterimol/B4: 4.69122  Sterimol/L: 14.0341 
 
 Surface and Volume Properties
  Accessible surface: 438.431  Positive charged surface: 352.913  Negative charged surface: 85.5179  Volume: 215.125
  Hydrophobic surface: 311.96  Hydrophilic surface: 126.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03461973
PUBCHEM-ZINC05960544