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IBS-ZINC02118449

 MMsINC code: MMs01789460
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.996 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: 0.293281  Sterimol/B1: 2.17642  Sterimol/B2: 4.97625  Sterimol/B3: 5.00842
  Sterimol/B4: 9.9987  Sterimol/L: 12.8277 
 
 Surface and Volume Properties
  Accessible surface: 622.311  Positive charged surface: 497.628  Negative charged surface: 124.684  Volume: 368
  Hydrophobic surface: 564.636  Hydrophilic surface: 57.675
 
 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


MMs01789461
IBS-ZINC02118449