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IBS-ZINC02098352

 MMsINC code: MMs01784262
Type: Neutral
Formula: C22H23NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)N2CCCCC2C(O)=O)C1=O
InChI:   InChI=1/C22H23NO6/c1-12-11-28-18-10-19-16(9-15(12)18)13(2)14(22(27)29-19)6-7-20(24)23-8-4-3-5-17(23)21(25)26/h9-11,17H,3-8H2,1-2H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -5.2972  SlogP: 3.67962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810735  Sterimol/B1: 2.50618  Sterimol/B2: 3.62236  Sterimol/B3: 5.36115
  Sterimol/B4: 6.2831  Sterimol/L: 18.6662 
 
 Surface and Volume Properties
  Accessible surface: 651.988  Positive charged surface: 398.174  Negative charged surface: 247.886  Volume: 364.625
  Hydrophobic surface: 486.267  Hydrophilic surface: 165.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01784263
IBS-ZINC02098352