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IFLAB-ZINC04339594

 MMsINC code: MMs02043844
Type: Neutral
Formula: C23H25NO5
SMILES:   O\1c2c(ccc(O)c2CN2CCCCC2)C(=O)/C/1=C/c1ccc(OC)cc1OC
InChI:   InChI=1/C23H25NO5/c1-27-16-7-6-15(20(13-16)28-2)12-21-22(26)17-8-9-19(25)18(23(17)29-21)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3/b21-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.9129  SlogP: 4.2779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123957  Sterimol/B1: 2.38704  Sterimol/B2: 2.48372  Sterimol/B3: 5.68549
  Sterimol/B4: 10.0696  Sterimol/L: 14.8777 
 
 Surface and Volume Properties
  Accessible surface: 652.475  Positive charged surface: 483.961  Negative charged surface: 168.514  Volume: 380.625
  Hydrophobic surface: 546.813  Hydrophilic surface: 105.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02043845
IFLAB-ZINC04339594