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IBS-ZINC06758255

 MMsINC code: MMs01968756
Type: Neutral
Formula: C23H25NO6
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1OC)c(cc(O)c2CN1CCOCC1)C
InChI:   InChI=1/C23H25NO6/c1-14-10-18(25)17(13-24-6-8-29-9-7-24)23-21(14)22(26)20(30-23)11-15-4-5-16(27-2)12-19(15)28-3/h4-5,10-12,25H,6-9,13H2,1-3H3/b20-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -4.92415  SlogP: 3.43262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836488  Sterimol/B1: 2.10858  Sterimol/B2: 3.5964  Sterimol/B3: 4.32842
  Sterimol/B4: 11.1446  Sterimol/L: 14.5741 
 
 Surface and Volume Properties
  Accessible surface: 664.567  Positive charged surface: 509.031  Negative charged surface: 155.536  Volume: 388.75
  Hydrophobic surface: 554.503  Hydrophilic surface: 110.064
 
 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


MMs01968757
IBS-ZINC06758255