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IBS-ZINC02333186

 MMsINC code: MMs01835064
Type: Neutral
Formula: C22H21NO7
SMILES:   O1C=C(Oc2ccc(cc2)C(OC)=O)C(=O)c2c1c(CN1CCOCC1)c(O)cc2
InChI:   InChI=1/C22H21NO7/c1-27-22(26)14-2-4-15(5-3-14)30-19-13-29-21-16(20(19)25)6-7-18(24)17(21)12-23-8-10-28-11-9-23/h2-7,13,24H,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.48324  SlogP: 2.7729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756257  Sterimol/B1: 3.6313  Sterimol/B2: 4.10737  Sterimol/B3: 4.16309
  Sterimol/B4: 8.08163  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 673.135  Positive charged surface: 477.444  Negative charged surface: 195.692  Volume: 371
  Hydrophobic surface: 528.816  Hydrophilic surface: 144.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01835065
IBS-ZINC02333186