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NCID-ZINC01725814

 MMsINC code: MMs02349594
Type: Ionized
Formula: C10H14NO8-
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)/p-1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.221 g/mol  logS: -0.64792  SlogP: -3.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285785  Sterimol/B1: 2.41153  Sterimol/B2: 3.37245  Sterimol/B3: 5.97129
  Sterimol/B4: 6.80798  Sterimol/L: 12.2461 
 
 Surface and Volume Properties
  Accessible surface: 475.656  Positive charged surface: 282.055  Negative charged surface: 193.601  Volume: 230.875
  Hydrophobic surface: 283.79  Hydrophilic surface: 191.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02349593
NCID-ZINC01725814