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PUBCHEM-ZINC06412002

 MMsINC code: MMs03715194
Type: Neutral
Formula: C12H28N2O2
SMILES:   OC(C(NCCNC(C(O)C)CC)CC)C
InChI:   InChI=1/C12H28N2O2/c1-5-11(9(3)15)13-7-8-14-12(6-2)10(4)16/h9-16H,5-8H2,1-4H3/t9-,10+,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.43172  SlogP: 0.4844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922716  Sterimol/B1: 2.52127  Sterimol/B2: 2.83887  Sterimol/B3: 4.50856
  Sterimol/B4: 6.72537  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 515.644  Positive charged surface: 386.81  Negative charged surface: 128.834  Volume: 261.125
  Hydrophobic surface: 329.03  Hydrophilic surface: 186.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03715195
PUBCHEM-ZINC06412002