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IBS-ZINC02155397

 MMsINC code: MMs01796676
Type: Neutral
Formula: C22H27NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C22H27NO5/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/h4-7,11,16-17,24H,8-10,12-13H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.32466  SlogP: 3.05064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267721  Sterimol/B1: 2.24797  Sterimol/B2: 4.92457  Sterimol/B3: 5.01828
  Sterimol/B4: 10.5008  Sterimol/L: 13.4429 
 
 Surface and Volume Properties
  Accessible surface: 620.375  Positive charged surface: 489.809  Negative charged surface: 130.566  Volume: 371.375
  Hydrophobic surface: 563.888  Hydrophilic surface: 56.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01796677
IBS-ZINC02155397