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COMGENEX-ZINC06771021

 MMsINC code: MMs01203988
Type: Neutral
Formula: C21H28N2O6
SMILES:   O(CC=C)C1CC(OCc2ccccc2C#N)(CC(O)C1O)C(=O)NCCOC
InChI:   InChI=1/C21H28N2O6/c1-3-9-28-18-12-21(11-17(24)19(18)25,20(26)23-8-10-27-2)29-14-16-7-5-4-6-15(16)13-22/h3-7,17-19,24-25H,1,8-12,14H2,2H3,(H,23,26)/t17-,18+,19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -2.95339  SlogP: 0.929484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179398  Sterimol/B1: 2.31078  Sterimol/B2: 4.38138  Sterimol/B3: 5.37196
  Sterimol/B4: 9.23597  Sterimol/L: 16.7415 
 
 Surface and Volume Properties
  Accessible surface: 704.91  Positive charged surface: 478.585  Negative charged surface: 226.324  Volume: 388.375
  Hydrophobic surface: 468.22  Hydrophilic surface: 236.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.