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NCID-ZINC01725814

 MMsINC code: MMs02349593
Type: Neutral
Formula: C10H15NO8
SMILES:   O(C(C(OC(=O)C)C(O)=O)C(=O)NCCO)C(=O)C
InChI:   InChI=1/C10H15NO8/c1-5(13)18-7(9(15)11-3-4-12)8(10(16)17)19-6(2)14/h7-8,12H,3-4H2,1-2H3,(H,11,15)(H,16,17)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=25.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.229 g/mol  logS: -0.38747  SlogP: -1.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228811  Sterimol/B1: 2.5166  Sterimol/B2: 2.79079  Sterimol/B3: 5.52258
  Sterimol/B4: 7.9053  Sterimol/L: 12.6308 
 
 Surface and Volume Properties
  Accessible surface: 506.349  Positive charged surface: 317.827  Negative charged surface: 188.522  Volume: 236.5
  Hydrophobic surface: 281.189  Hydrophilic surface: 225.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02349594
NCID-ZINC01725814