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COMGENEX-ZINC06663257

 MMsINC code: MMs01176375
Type: Neutral
Formula: C26H25NO4
SMILES:   O1CC(CC1)C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C26H25NO4/c28-26(23-12-13-29-17-23)27(16-20-8-11-24-25(14-20)31-18-30-24)15-19-6-9-22(10-7-19)21-4-2-1-3-5-21/h1-11,14,23H,12-13,15-18H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -5.82413  SlogP: 5.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494265  Sterimol/B1: 2.64219  Sterimol/B2: 4.37914  Sterimol/B3: 5.31795
  Sterimol/B4: 7.82155  Sterimol/L: 18.8918 
 
 Surface and Volume Properties
  Accessible surface: 683.253  Positive charged surface: 420.205  Negative charged surface: 251.615  Volume: 406.375
  Hydrophobic surface: 580.318  Hydrophilic surface: 102.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.