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CHEMDIV-ZINC03099982

 MMsINC code: MMs00909706
Type: Neutral
Formula: C11H13NO4
SMILES:   O(C(=O)CNc1ccc(cc1)C(O)=O)CC
InChI:   InChI=1/C11H13NO4/c1-2-16-10(13)7-12-9-5-3-8(4-6-9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.88612  SlogP: 1.3598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00989474  Sterimol/B1: 2.37499  Sterimol/B2: 2.37614  Sterimol/B3: 2.77451
  Sterimol/B4: 4.92157  Sterimol/L: 16.4627 
 
 Surface and Volume Properties
  Accessible surface: 457.808  Positive charged surface: 292.843  Negative charged surface: 164.965  Volume: 209.625
  Hydrophobic surface: 275.05  Hydrophilic surface: 182.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00909707
CHEMDIV-ZINC03099982