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PUBCHEM-ZINC05189656

 MMsINC code: MMs03222010
Type: Neutral
Formula: C16H32N2O4
SMILES:   OC(C(O)C(O)CN1CCCCC1)C(O)CN1CCCCC1
InChI:   InChI=1/C16H32N2O4/c19-13(11-17-7-3-1-4-8-17)15(21)16(22)14(20)12-18-9-5-2-6-10-18/h13-16,19-22H,1-12H2/t13-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.442 g/mol  logS: -0.08446  SlogP: -0.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492262  Sterimol/B1: 2.93435  Sterimol/B2: 3.19516  Sterimol/B3: 3.85334
  Sterimol/B4: 4.40526  Sterimol/L: 18.7641 
 
 Surface and Volume Properties
  Accessible surface: 597.969  Positive charged surface: 488.179  Negative charged surface: 109.79  Volume: 324.25
  Hydrophobic surface: 463.152  Hydrophilic surface: 134.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03222011
PUBCHEM-ZINC05189656