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PUBCHEM-ZINC04533051

 MMsINC code: MMs03130540
Type: Neutral
Formula: C9H19NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCCC
InChI:   InChI=1/C9H19NO6/c1-2-3-10-9(16)8(15)7(14)6(13)5(12)4-11/h5-8,11-15H,2-4H2,1H3,(H,10,16)/t5-,6-,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=73.9581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.252 g/mol  logS: 0.72061  SlogP: -3.0515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527788  Sterimol/B1: 2.82436  Sterimol/B2: 2.91332  Sterimol/B3: 3.66368
  Sterimol/B4: 5.25927  Sterimol/L: 15.3154 
 
 Surface and Volume Properties
  Accessible surface: 461.025  Positive charged surface: 330.579  Negative charged surface: 130.446  Volume: 218.375
  Hydrophobic surface: 219.675  Hydrophilic surface: 241.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.