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NCID-ZINC04212044

 MMsINC code: MMs02383055
Type: Ionized
Formula: C28H26N5O7-
SMILES:   O(C)C=1C2=NC(N=C2c2nc(ccc2C=1O)-c1nc(C(=O)[O-])c(C)c(-c2ccc(
OC)c(OC)c2O)c1N)(C)C
InChI:   InChI=1/C28H27N5O7/c1-11-16(12-8-10-15(38-4)25(39-5)23(12)34)17(29)20(31-18(11)27(36)37)14-9-7-13-19(30-14)21-22(26(40-6)24(13)35)33-28(2,3)32-21/h7-10,34-35H,29H2,1-6H3,(H,36,37)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.544 g/mol  logS: -5.88854  SlogP: 2.65392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702895  Sterimol/B1: 4.05704  Sterimol/B2: 4.72793  Sterimol/B3: 5.03097
  Sterimol/B4: 8.97643  Sterimol/L: 19.661 
 
 Surface and Volume Properties
  Accessible surface: 826.717  Positive charged surface: 580.757  Negative charged surface: 245.959  Volume: 489.375
  Hydrophobic surface: 557.009  Hydrophilic surface: 269.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02383054
NCID-ZINC04212044