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PUBCHEM-ZINC06412470

 MMsINC code: MMs03715643
Type: Neutral
Formula: C11H26N2O3
SMILES:   OC(CNC(CC)CO)CNC(CC)CO
InChI:   InChI=1/C11H26N2O3/c1-3-9(7-14)12-5-11(16)6-13-10(4-2)8-15/h9-16H,3-8H2,1-2H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.34 g/mol  logS: 0.42524  SlogP: -0.9317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645008  Sterimol/B1: 2.50795  Sterimol/B2: 2.91815  Sterimol/B3: 4.50044
  Sterimol/B4: 5.29004  Sterimol/L: 14.9607 
 
 Surface and Volume Properties
  Accessible surface: 517.564  Positive charged surface: 423.646  Negative charged surface: 93.9175  Volume: 250.125
  Hydrophobic surface: 331.362  Hydrophilic surface: 186.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03715644
PUBCHEM-ZINC06412470