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NCID-ZINC01718538

 MMsINC code: MMs02343862
Type: Neutral
Formula: C12H15NO5
SMILES:   O(Cc1ccccc1)C(=O)NC(C(O)=O)(CO)C
InChI:   InChI=1/C12H15NO5/c1-12(8-14,10(15)16)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,13,17)(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -1.72834  SlogP: 1.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801471  Sterimol/B1: 2.41575  Sterimol/B2: 2.44194  Sterimol/B3: 4.40714
  Sterimol/B4: 5.70484  Sterimol/L: 15.2514 
 
 Surface and Volume Properties
  Accessible surface: 489.118  Positive charged surface: 310.152  Negative charged surface: 178.967  Volume: 232.5
  Hydrophobic surface: 301.054  Hydrophilic surface: 188.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02343863
NCID-ZINC01718538