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IBS-ZINC02118450

 MMsINC code: MMs01789462
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C22H25NO5/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)17(23)12-16(24)10-14-6-4-5-7-18(14)25-2/h4-7,11,17H,8-10,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.5387  SlogP: 3.25884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325247  Sterimol/B1: 2.29206  Sterimol/B2: 4.82156  Sterimol/B3: 5.15192
  Sterimol/B4: 10.5019  Sterimol/L: 12.8123 
 
 Surface and Volume Properties
  Accessible surface: 603.977  Positive charged surface: 477.783  Negative charged surface: 126.194  Volume: 367
  Hydrophobic surface: 553.379  Hydrophilic surface: 50.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01789463
IBS-ZINC02118450