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NCID-ZINC04825001

 MMsINC code: MMs02410456
Type: Tautomer
Formula: C22H22N2O7
SMILES:   Oc1c(C(=O)N)c(O)c2c(CC3C(C(=O)c4c(cccc4O)C3(O)C)=C2O)c1N(C)C
InChI:   InChI=1/C22H22N2O7/c1-22(31)9-5-4-6-11(25)13(9)19(28)14-10(22)7-8-12(17(14)26)18(27)15(21(23)30)20(29)16(8)24(2)3/h4-6,10,25-27,29,31H,7H2,1-3H3,(H2,23,30)/t10-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.425 g/mol  logS: -2.92828  SlogP: 1.82517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0594374  Sterimol/B1: 2.80511  Sterimol/B2: 3.44808  Sterimol/B3: 3.69001
  Sterimol/B4: 7.65609  Sterimol/L: 16.1479 
 
 Surface and Volume Properties
  Accessible surface: 626.162  Positive charged surface: 441.857  Negative charged surface: 184.305  Volume: 369.875
  Hydrophobic surface: 327.348  Hydrophilic surface: 298.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs02410454
NCID-ZINC04825001