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NCID-ZINC04536645

 MMsINC code: MMs02390421
Type: Neutral
Formula: C8H13NO6
SMILES:   O1C(C(O)CO)C(O)C(NC(=O)C)C1=O
InChI:   InChI=1/C8H13NO6/c1-3(11)9-5-6(13)7(4(12)2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=61.3312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.193 g/mol  logS: 0.28014  SlogP: -2.8694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129711  Sterimol/B1: 2.46645  Sterimol/B2: 2.70437  Sterimol/B3: 4.75486
  Sterimol/B4: 5.47349  Sterimol/L: 13.1576 
 
 Surface and Volume Properties
  Accessible surface: 408.367  Positive charged surface: 265.266  Negative charged surface: 143.101  Volume: 185.625
  Hydrophobic surface: 177.12  Hydrophilic surface: 231.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02390422
NCID-ZINC04536645