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NCID-ZINC05217658

 MMsINC code: MMs02449968
Type: Neutral
Formula: C17H30N2O8
SMILES:   OC(=O)C(CNCCCCCC(O)=O)(CNCCCCCC(O)=O)C(O)=O
InChI:   InChI=1/C17H30N2O8/c20-13(21)7-3-1-5-9-18-11-17(15(24)25,16(26)27)12-19-10-6-2-4-8-14(22)23/h18-19H,1-12H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=5.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.433 g/mol  logS: 0.28672  SlogP: 0.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260424  Sterimol/B1: 2.6038  Sterimol/B2: 3.06508  Sterimol/B3: 4.69776
  Sterimol/B4: 4.88539  Sterimol/L: 26.3115 
 
 Surface and Volume Properties
  Accessible surface: 732.248  Positive charged surface: 527.284  Negative charged surface: 204.963  Volume: 365.875
  Hydrophobic surface: 378.998  Hydrophilic surface: 353.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02449969
NCID-ZINC05217658