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IBS-ZINC04028279

 MMsINC code: MMs01875509
Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)\C=C\c1ccccc1)c2OC
InChI:   InChI=1/C22H23NO4/c1-23-11-10-16-12-19-21(27-14-26-19)22(25-2)20(16)18(23)13-17(24)9-8-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3/b9-8+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -3.93267  SlogP: 3.72097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202207  Sterimol/B1: 2.25871  Sterimol/B2: 4.52839  Sterimol/B3: 5.0382
  Sterimol/B4: 10.6844  Sterimol/L: 15.259 
 
 Surface and Volume Properties
  Accessible surface: 622.822  Positive charged surface: 444.006  Negative charged surface: 178.816  Volume: 353
  Hydrophobic surface: 557.551  Hydrophilic surface: 65.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01875510
IBS-ZINC04028279