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NCID-ZINC05809249

 MMsINC code: MMs02499108
Type: Ionized
Formula: C23H21O10-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])=C1COC(=O)C)c1cc(OC)c(OC)c(OC
)c1
InChI:   InChI=1/C23H22O10/c1-11(24)30-9-19-21(23(25)26)20(12-5-17(27-2)22(29-4)18(6-12)28-3)13-7-15-16(32-10-31-15)8-14(13)33-19/h5-8,20H,9-10H2,1-4H3,(H,25,26)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.411 g/mol  logS: -4.94082  SlogP: 1.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243458  Sterimol/B1: 3.33769  Sterimol/B2: 4.74969  Sterimol/B3: 6.37147
  Sterimol/B4: 10.1571  Sterimol/L: 16.9161 
 
 Surface and Volume Properties
  Accessible surface: 720.317  Positive charged surface: 507.999  Negative charged surface: 212.319  Volume: 402.125
  Hydrophobic surface: 526.355  Hydrophilic surface: 193.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02499107
NCID-ZINC05809249