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PUBCHEM-ZINC03068237

 MMsINC code: MMs02988934
Type: Neutral
Formula: C16H18N2O6
SMILES:   O1c2cc(ccc2OC1)\C=C(\NC(=O)C)/C(=O)NC(CC)C(O)=O
InChI:   InChI=1/C16H18N2O6/c1-3-11(16(21)22)18-15(20)12(17-9(2)19)6-10-4-5-13-14(7-10)24-8-23-13/h4-7,11H,3,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/b12-6-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -2.76223  SlogP: 0.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739309  Sterimol/B1: 2.52913  Sterimol/B2: 3.09304  Sterimol/B3: 5.02012
  Sterimol/B4: 6.76415  Sterimol/L: 15.979 
 
 Surface and Volume Properties
  Accessible surface: 554.644  Positive charged surface: 353.416  Negative charged surface: 201.229  Volume: 299.625
  Hydrophobic surface: 341.095  Hydrophilic surface: 213.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02988935
PUBCHEM-ZINC03068237