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PUBCHEM-ZINC05960913

 MMsINC code: MMs03462105
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)=44.3097 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: 0.0744808  Sterimol/B1: 3.0414  Sterimol/B2: 3.57747  Sterimol/B3: 3.63035
  Sterimol/B4: 3.9096  Sterimol/L: 14.6769 
 
 Surface and Volume Properties
  Accessible surface: 439.79  Positive charged surface: 355.462  Negative charged surface: 84.3275  Volume: 215.125
  Hydrophobic surface: 317.277  Hydrophilic surface: 122.513
 
 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


MMs03462106
PUBCHEM-ZINC05960913