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PUBCHEM-ZINC04097135

 MMsINC code: MMs03090292
Type: Neutral
Formula: C20H26N2O7
SMILES:   Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)CO
InChI:   InChI=1/C20H26N2O7/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/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/t12-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -1.69901  SlogP: 1.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465096  Sterimol/B1: 2.531  Sterimol/B2: 2.88527  Sterimol/B3: 5.7763
  Sterimol/B4: 6.8234  Sterimol/L: 21.5086 
 
 Surface and Volume Properties
  Accessible surface: 713.404  Positive charged surface: 484.397  Negative charged surface: 229.007  Volume: 376.5
  Hydrophobic surface: 412.105  Hydrophilic surface: 301.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.