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CHEMDIV-ZINC04566316

 MMsINC code: MMs00937897
Type: Neutral
Formula: C12H20N2O8
SMILES:   O(C(=O)CN(CCN(CC(OC)=O)CC(O)=O)CC(O)=O)C
InChI:   InChI=1/C12H20N2O8/c1-21-11(19)7-13(5-9(15)16)3-4-14(6-10(17)18)8-12(20)22-2/h3-8H2,1-2H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=125.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: -0.19434  SlogP: -1.8944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0803256  Sterimol/B1: 2.47052  Sterimol/B2: 3.20298  Sterimol/B3: 4.24715
  Sterimol/B4: 8.39355  Sterimol/L: 16.4293 
 
 Surface and Volume Properties
  Accessible surface: 566.248  Positive charged surface: 432.697  Negative charged surface: 133.551  Volume: 282.625
  Hydrophobic surface: 332.865  Hydrophilic surface: 233.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00937898
CHEMDIV-ZINC04566316