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IBS-ZINC05159192

 MMsINC code: MMs01925794
Type: Neutral
Formula: C23H25NO5
SMILES:   O1C=C(Oc2ccccc2OC)C(=O)c2c1c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H25NO5/c1-15-7-5-6-12-24(15)13-17-18(25)11-10-16-22(26)21(14-28-23(16)17)29-20-9-4-3-8-19(20)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.94177  SlogP: 4.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847625  Sterimol/B1: 3.19303  Sterimol/B2: 5.05194  Sterimol/B3: 5.37321
  Sterimol/B4: 5.83111  Sterimol/L: 17.5025 
 
 Surface and Volume Properties
  Accessible surface: 659.76  Positive charged surface: 452.295  Negative charged surface: 207.465  Volume: 376.75
  Hydrophobic surface: 558.515  Hydrophilic surface: 101.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01925795
IBS-ZINC05159192