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NCID-ZINC01737906

 MMsINC code: MMs02358640
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+/m0/s1

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Potential Energy
Epot(MMFF94)=11.9854 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: 0.262199  Sterimol/B1: 2.12804  Sterimol/B2: 2.5245  Sterimol/B3: 4.53364
  Sterimol/B4: 6.72482  Sterimol/L: 10.3989 
 
 Surface and Volume Properties
  Accessible surface: 371.306  Positive charged surface: 218.72  Negative charged surface: 152.587  Volume: 162.125
  Hydrophobic surface: 156.666  Hydrophilic surface: 214.64
 
 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


MMs02358641
NCID-ZINC01737906