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PUBCHEM-ZINC05113200

 MMsINC code: MMs03201555
Type: Neutral
Formula: C12H24N2O7
SMILES:   OC(C(O)C(=O)CNCCCCC(N)C(O)=O)C(O)CO
InChI:   InChI=1/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=80.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.331 g/mol  logS: 0.82882  SlogP: -3.1977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329523  Sterimol/B1: 3.0238  Sterimol/B2: 3.75233  Sterimol/B3: 3.82871
  Sterimol/B4: 4.34457  Sterimol/L: 19.6495 
 
 Surface and Volume Properties
  Accessible surface: 583.843  Positive charged surface: 419.671  Negative charged surface: 164.172  Volume: 283.375
  Hydrophobic surface: 231.637  Hydrophilic surface: 352.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.