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NCID-ZINC05810202

 MMsINC code: MMs02499866
Type: Ionized
Formula: C23H26NO8-
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(OC(=O)C(N)CCC(=O)[O-])c(OC)cc1
InChI:   InChI=1/C23H27NO8/c1-28-17-9-7-14(11-18(17)32-23(27)16(24)8-10-21(25)26)5-6-15-12-19(29-2)22(31-4)20(13-15)30-3/h5-7,9,11-13,16H,8,10,24H2,1-4H3,(H,25,26)/p-1/b6-5-/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.46 g/mol  logS: -4.83808  SlogP: 1.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113694  Sterimol/B1: 2.08712  Sterimol/B2: 2.55291  Sterimol/B3: 7.24463
  Sterimol/B4: 7.7972  Sterimol/L: 20.6433 
 
 Surface and Volume Properties
  Accessible surface: 731.306  Positive charged surface: 552.024  Negative charged surface: 179.282  Volume: 419.25
  Hydrophobic surface: 550.308  Hydrophilic surface: 180.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
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Parent related molecule:


MMs02499865
NCID-ZINC05810202