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PUBCHEM-ZINC03872394

 MMsINC code: MMs03081250
Type: Neutral
Formula: C26H27N3O8
SMILES:   O(C)c1c(OC)c2[nH]c(cc2cc1OC)C(=O)N1CC(c2c3c(NC(C(OC)=O)(C)C3
=O)c(O)cc12)C
InChI:   InChI=1/C26H27N3O8/c1-11-10-29(14-9-15(30)20-18(17(11)14)23(31)26(2,28-20)25(33)37-6)24(32)13-7-12-8-16(34-3)21(35-4)22(36-5)19(12)27-13/h7-9,11,27-28,30H,10H2,1-6H3/t11-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.515 g/mol  logS: -4.85212  SlogP: 3.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455777  Sterimol/B1: 3.26101  Sterimol/B2: 3.84628  Sterimol/B3: 4.96816
  Sterimol/B4: 7.52251  Sterimol/L: 21.6603 
 
 Surface and Volume Properties
  Accessible surface: 789.089  Positive charged surface: 585.143  Negative charged surface: 198.249  Volume: 455.5
  Hydrophobic surface: 587.252  Hydrophilic surface: 201.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.