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NCID-ZINC04715463

 MMsINC code: MMs02396531
Type: Tautomer
Formula: C22H21NO7
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(ccc(C)c1O)c3C)C(N)C(O)=C(C(=O)C)C2=O
InChI:   InChI=1/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-27,30H,6,23H2,1-3H3/t12-,16+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.23557  SlogP: 1.26501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037009  Sterimol/B1: 3.09524  Sterimol/B2: 3.55577  Sterimol/B3: 3.74244
  Sterimol/B4: 6.34017  Sterimol/L: 17.3699 
 
 Surface and Volume Properties
  Accessible surface: 603.409  Positive charged surface: 365.021  Negative charged surface: 228.11  Volume: 358.375
  Hydrophobic surface: 357.052  Hydrophilic surface: 246.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02396530
NCID-ZINC04715463