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PUBCHEM-ZINC05190061

 MMsINC code: MMs03222082
Type: Neutral
Formula: C14H24N2O7
SMILES:   OC1CCCCC1N(CCN(CC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C14H24N2O7/c17-11-4-2-1-3-10(11)16(9-14(22)23)6-5-15(7-12(18)19)8-13(20)21/h10-11,17H,1-9H2,(H,18,19)(H,20,21)(H,22,23)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=122.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.353 g/mol  logS: -0.12722  SlogP: -0.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132141  Sterimol/B1: 2.48453  Sterimol/B2: 2.97228  Sterimol/B3: 5.2997
  Sterimol/B4: 8.45493  Sterimol/L: 13.5824 
 
 Surface and Volume Properties
  Accessible surface: 556.501  Positive charged surface: 391.339  Negative charged surface: 165.162  Volume: 298.75
  Hydrophobic surface: 258.448  Hydrophilic surface: 298.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03222083
PUBCHEM-ZINC05190061