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CHEMBLOCK-ZINC04710414

 MMsINC code: MMs00572242
Type: Neutral
Formula: C22H23NO7
SMILES:   O(C)c1cc(ccc1OC)C(OCC(O)=O)c1nccc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C22H23NO7/c1-26-16-6-5-14(10-17(16)27-2)22(30-12-20(24)25)21-15-11-19(29-4)18(28-3)9-13(15)7-8-23-21/h5-11,22H,12H2,1-4H3,(H,24,25)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -4.239  SlogP: 3.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305091  Sterimol/B1: 3.48045  Sterimol/B2: 3.80121  Sterimol/B3: 7.30886
  Sterimol/B4: 9.53671  Sterimol/L: 16.5042 
 
 Surface and Volume Properties
  Accessible surface: 681.007  Positive charged surface: 520.402  Negative charged surface: 150.211  Volume: 382.375
  Hydrophobic surface: 539.184  Hydrophilic surface: 141.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs00572243
CHEMBLOCK-ZINC04710414