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NCID-ZINC05809268

 MMsINC code: MMs02499128
Type: Ionized
Formula: C22H19O9-
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])=C1COC(=O)C)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H20O9/c1-11(23)28-9-19-21(22(24)25)20(13-5-4-12(26-2)6-15(13)27-3)14-7-17-18(30-10-29-17)8-16(14)31-19/h4-8,20H,9-10H2,1-3H3,(H,24,25)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.385 g/mol  logS: -4.89044  SlogP: 1.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218199  Sterimol/B1: 3.80849  Sterimol/B2: 4.25665  Sterimol/B3: 5.94627
  Sterimol/B4: 9.42216  Sterimol/L: 17.1563 
 
 Surface and Volume Properties
  Accessible surface: 668.478  Positive charged surface: 438.35  Negative charged surface: 230.128  Volume: 374.5
  Hydrophobic surface: 489.1  Hydrophilic surface: 179.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs02499127
NCID-ZINC05809268