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PUBCHEM-ZINC04102415

 MMsINC code: MMs03091891
Type: Neutral
Formula: C20H24N2O7
SMILES:   Oc1c(cccc1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)CO
InChI:   InChI=1/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.419 g/mol  logS: -2.42645  SlogP: 1.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440622  Sterimol/B1: 3.20526  Sterimol/B2: 4.51798  Sterimol/B3: 5.0194
  Sterimol/B4: 6.2889  Sterimol/L: 20.0447 
 
 Surface and Volume Properties
  Accessible surface: 703.839  Positive charged surface: 473.93  Negative charged surface: 229.908  Volume: 371
  Hydrophobic surface: 419.712  Hydrophilic surface: 284.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.