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NCID-ZINC01704068

 MMsINC code: MMs02332958
Type: Ionized
Formula: C25H29O8-
SMILES:   O(C)c1cc(ccc1OC)C(=C(CC(=O)[O-])C(OC(C)(C)C)=O)c1cc(OC)c(OC)
cc1
InChI:   InChI=1/C25H30O8/c1-25(2,3)33-24(28)17(14-22(26)27)23(15-8-10-18(29-4)20(12-15)31-6)16-9-11-19(30-5)21(13-16)32-7/h8-13H,14H2,1-7H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.499 g/mol  logS: -5.38087  SlogP: 2.82189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212679  Sterimol/B1: 2.23681  Sterimol/B2: 4.55362  Sterimol/B3: 4.79617
  Sterimol/B4: 9.92789  Sterimol/L: 15.548 
 
 Surface and Volume Properties
  Accessible surface: 708.501  Positive charged surface: 529.574  Negative charged surface: 178.927  Volume: 441.25
  Hydrophobic surface: 567.203  Hydrophilic surface: 141.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02332957
NCID-ZINC01704068