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CHEMDIV-ZINC00206522

 MMsINC code: MMs00839708
Type: Neutral
Formula: C13H15NO5
SMILES:   OC(=O)c1cc(NC(=O)CC(CC(O)=O)C)ccc1
InChI:   InChI=1/C13H15NO5/c1-8(6-12(16)17)5-11(15)14-10-4-2-3-9(7-10)13(18)19/h2-4,7-8H,5-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.265 g/mol  logS: -2.03304  SlogP: 1.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463684  Sterimol/B1: 1.969  Sterimol/B2: 4.55859  Sterimol/B3: 4.58172
  Sterimol/B4: 4.67412  Sterimol/L: 15.3492 
 
 Surface and Volume Properties
  Accessible surface: 495.703  Positive charged surface: 304.395  Negative charged surface: 191.308  Volume: 242.125
  Hydrophobic surface: 252.974  Hydrophilic surface: 242.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00839709
CHEMDIV-ZINC00206522