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COMGENEX-ZINC06675926

 MMsINC code: MMs01178280
Type: Neutral
Formula: C26H27NO4
SMILES:   o1cccc1CN(C(=O)c1ccccc1C(OC)=O)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C26H27NO4/c1-30-26(29)24-12-6-5-11-23(24)25(28)27(18-22-10-7-17-31-22)21-15-13-20(14-16-21)19-8-3-2-4-9-19/h2-12,17,20-21H,13-16,18H2,1H3/t20-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -6.29952  SlogP: 5.7014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176659  Sterimol/B1: 2.18687  Sterimol/B2: 2.54439  Sterimol/B3: 7.36172
  Sterimol/B4: 8.91636  Sterimol/L: 18.0521 
 
 Surface and Volume Properties
  Accessible surface: 677.687  Positive charged surface: 443.152  Negative charged surface: 234.535  Volume: 415.75
  Hydrophobic surface: 642.052  Hydrophilic surface: 35.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.