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COMGENEX-ZINC06773114

 MMsINC code: MMs01204989
Type: Neutral
Formula: C20H26N2O5
SMILES:   O(CC=C)C1CC(OCc2ccccc2C#N)(CC(O)C1O)C(=O)NCC
InChI:   InChI=1/C20H26N2O5/c1-3-9-26-17-11-20(19(25)22-4-2,10-16(23)18(17)24)27-13-15-8-6-5-7-14(15)12-21/h3,5-8,16-18,23-24H,1,4,9-11,13H2,2H3,(H,22,25)/t16-,17+,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.13796  SlogP: 1.30298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190491  Sterimol/B1: 2.27282  Sterimol/B2: 3.37036  Sterimol/B3: 6.37845
  Sterimol/B4: 9.12462  Sterimol/L: 17.1693 
 
 Surface and Volume Properties
  Accessible surface: 666.37  Positive charged surface: 416.954  Negative charged surface: 249.416  Volume: 361.75
  Hydrophobic surface: 408.45  Hydrophilic surface: 257.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.