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IBS-ZINC04029589

 MMsINC code: MMs01876009
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(OC1)c(OC)c1c(CCN(C1)C)c2C(=O)\C=C\c1cc(OC)ccc1OC
InChI:   InChI=1/C23H25NO6/c1-24-10-9-16-17(12-24)21(28-4)23-22(29-13-30-23)20(16)18(25)7-5-14-11-15(26-2)6-8-19(14)27-3/h5-8,11H,9-10,12-13H2,1-4H3/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.12507  SlogP: 3.59147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155113  Sterimol/B1: 2.20361  Sterimol/B2: 3.31335  Sterimol/B3: 4.14193
  Sterimol/B4: 7.78207  Sterimol/L: 17.3591 
 
 Surface and Volume Properties
  Accessible surface: 681.898  Positive charged surface: 550.553  Negative charged surface: 131.346  Volume: 387.75
  Hydrophobic surface: 597.083  Hydrophilic surface: 84.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs01876010
IBS-ZINC04029589