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NCID-ZINC01699080

 MMsINC code: MMs02329288
Type: Ionized
Formula: C22H22NO7+
SMILES:   OC12C(Cc3c(C1=O)c(O)c1c(ccc(C)c1O)c3C)C([NH3+])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/p+1/t12-,16-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.418 g/mol  logS: -4.21118  SlogP: 0.54821  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151267  Sterimol/B1: 3.49146  Sterimol/B2: 4.90035  Sterimol/B3: 4.94099
  Sterimol/B4: 5.9613  Sterimol/L: 16.441 
 
 Surface and Volume Properties
  Accessible surface: 601.337  Positive charged surface: 373.558  Negative charged surface: 217.532  Volume: 360.875
  Hydrophobic surface: 369.48  Hydrophilic surface: 231.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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:


MMs02329284
NCID-ZINC01699080