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PUBCHEM-ZINC05650140

 MMsINC code: MMs03336329
Type: Neutral
Formula: C14H32N2O4
SMILES:   OC(C(O)C(O)CN(CC)CC)C(O)CN(CC)CC
InChI:   InChI=1/C14H32N2O4/c1-5-15(6-2)9-11(17)13(19)14(20)12(18)10-16(7-3)8-4/h11-14,17-20H,5-10H2,1-4H3/t11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: 0.115  SlogP: -0.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543171  Sterimol/B1: 2.82065  Sterimol/B2: 3.50541  Sterimol/B3: 4.30123
  Sterimol/B4: 5.14116  Sterimol/L: 16.9143 
 
 Surface and Volume Properties
  Accessible surface: 569.638  Positive charged surface: 428.772  Negative charged surface: 140.866  Volume: 308.875
  Hydrophobic surface: 368.831  Hydrophilic surface: 200.807
 
 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


MMs03336330
PUBCHEM-ZINC05650140