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PUBCHEM-ZINC05189869

 MMsINC code: MMs03222041
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-/m0/s1

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Potential Energy
Epot(MMFF94)=119.563 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: 0.161399  Sterimol/B1: 2.4659  Sterimol/B2: 3.27083  Sterimol/B3: 5.26474
  Sterimol/B4: 8.67868  Sterimol/L: 14.4994 
 
 Surface and Volume Properties
  Accessible surface: 554.219  Positive charged surface: 385.93  Negative charged surface: 168.29  Volume: 297
  Hydrophobic surface: 251.797  Hydrophilic surface: 302.422
 
 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


MMs03222042
PUBCHEM-ZINC05189869