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NCID-ZINC05412499

 MMsINC code: MMs02460630
Type: Neutral
Formula: C8H13NO7
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C(O)=O
InChI:   InChI=1/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,12-14H,1H3,(H,9,11)(H,15,16)/t4-,5+,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=66.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.192 g/mol  logS: 0.80876  SlogP: -3.1427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195379  Sterimol/B1: 2.2139  Sterimol/B2: 3.28676  Sterimol/B3: 3.72548
  Sterimol/B4: 6.75931  Sterimol/L: 11.0571 
 
 Surface and Volume Properties
  Accessible surface: 413.741  Positive charged surface: 250.025  Negative charged surface: 163.716  Volume: 193.875
  Hydrophobic surface: 143.91  Hydrophilic surface: 269.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02460631
NCID-ZINC05412499