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NCID-ZINC04683166

 MMsINC code: MMs02392820
Type: Neutral
Formula: C8H17NO7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NCCO
InChI:   InChI=1/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=84.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.224 g/mol  logS: 1.45213  SlogP: -4.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577442  Sterimol/B1: 2.52907  Sterimol/B2: 3.64076  Sterimol/B3: 3.96584
  Sterimol/B4: 4.09889  Sterimol/L: 14.2506 
 
 Surface and Volume Properties
  Accessible surface: 441.128  Positive charged surface: 327.406  Negative charged surface: 113.722  Volume: 206.25
  Hydrophobic surface: 180.529  Hydrophilic surface: 260.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.