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NCID-ZINC01737903

 MMsINC code: MMs02358638
Type: Neutral
Formula: C7H11NO5
SMILES:   OC(=O)C(C(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C7H11NO5/c1-3(6(10)11)5(7(12)13)8-4(2)9/h3,5H,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=23.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: 0.15416  SlogP: -0.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162678  Sterimol/B1: 2.17202  Sterimol/B2: 2.24658  Sterimol/B3: 3.99135
  Sterimol/B4: 5.35906  Sterimol/L: 11.4715 
 
 Surface and Volume Properties
  Accessible surface: 365.989  Positive charged surface: 225.532  Negative charged surface: 140.457  Volume: 162.75
  Hydrophobic surface: 152.683  Hydrophilic surface: 213.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02358639
NCID-ZINC01737903