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NCID-ZINC04683168

 MMsINC code: MMs02392822
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)=82.5502 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: 0.065747  Sterimol/B1: 2.73212  Sterimol/B2: 3.74906  Sterimol/B3: 3.92397
  Sterimol/B4: 4.03959  Sterimol/L: 14.3459 
 
 Surface and Volume Properties
  Accessible surface: 446.304  Positive charged surface: 324.66  Negative charged surface: 121.644  Volume: 207.75
  Hydrophobic surface: 177.335  Hydrophilic surface: 268.969
 
 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.