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PUBCHEM-ZINC04535584

 MMsINC code: MMs03131061
Type: Neutral
Formula: C21H24N2O7
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OC)=O)CO
InChI:   InChI=1/C21H24N2O7/c1-29-20(27)18(12-24)22-19(26)17(11-14-7-9-16(25)10-8-14)23-21(28)30-13-15-5-3-2-4-6-15/h2-10,17-18,24-25H,11-13H2,1H3,(H,22,26)(H,23,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -3.45345  SlogP: 1.14617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688719  Sterimol/B1: 2.53537  Sterimol/B2: 4.3581  Sterimol/B3: 5.60443
  Sterimol/B4: 8.23927  Sterimol/L: 19.7885 
 
 Surface and Volume Properties
  Accessible surface: 706.794  Positive charged surface: 470.254  Negative charged surface: 236.54  Volume: 384.75
  Hydrophobic surface: 500.989  Hydrophilic surface: 205.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.