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IBS-ZINC02426700

 MMsINC code: MMs01860368
Type: Neutral
Formula: C24H27NO5
SMILES:   O1C=C(Oc2ccccc2OCC)C(=O)c2c1c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C24H27NO5/c1-3-28-20-9-4-5-10-21(20)30-22-15-29-24-17(23(22)27)11-12-19(26)18(24)14-25-13-7-6-8-16(25)2/h4-5,9-12,15-16,26H,3,6-8,13-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.26898  SlogP: 4.9272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.073051  Sterimol/B1: 2.42922  Sterimol/B2: 3.28856  Sterimol/B3: 4.86681
  Sterimol/B4: 8.27037  Sterimol/L: 17.9679 
 
 Surface and Volume Properties
  Accessible surface: 701.29  Positive charged surface: 472.977  Negative charged surface: 228.313  Volume: 394.625
  Hydrophobic surface: 579.671  Hydrophilic surface: 121.619
 
 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


MMs01860369
IBS-ZINC02426700