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IBS-ZINC04085647

 MMsINC code: MMs01879686
Type: Neutral
Formula: C23H25NO6
SMILES:   O1c2c(ccc(O)c2CN2CCOCC2)C(C)=C(c2cc(OC)ccc2OC)C1=O
InChI:   InChI=1/C23H25NO6/c1-14-16-5-6-19(25)18(13-24-8-10-29-11-9-24)22(16)30-23(26)21(14)17-12-15(27-2)4-7-20(17)28-3/h4-7,12,25H,8-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.78063  SlogP: 3.3577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106937  Sterimol/B1: 3.15928  Sterimol/B2: 3.22491  Sterimol/B3: 5.21611
  Sterimol/B4: 7.48926  Sterimol/L: 17.4534 
 
 Surface and Volume Properties
  Accessible surface: 658.477  Positive charged surface: 503.775  Negative charged surface: 154.702  Volume: 385.375
  Hydrophobic surface: 555.925  Hydrophilic surface: 102.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01879687
IBS-ZINC04085647