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ENAMINE-ZINC06085319

 MMsINC code: MMs01654569
Type: Neutral
Formula: C22H24N2O5
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)COc1ccccc1C#N
InChI:   InChI=1/C22H24N2O5/c1-15-10-19(16(2)24(15)12-18-7-5-9-27-18)20(25)13-29-22(26)14-28-21-8-4-3-6-17(21)11-23/h3-4,6,8,10,18H,5,7,9,12-14H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.95264  SlogP: 3.22692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0242745  Sterimol/B1: 2.34887  Sterimol/B2: 3.06353  Sterimol/B3: 5.15108
  Sterimol/B4: 6.82673  Sterimol/L: 22.4308 
 
 Surface and Volume Properties
  Accessible surface: 708.146  Positive charged surface: 454.271  Negative charged surface: 253.875  Volume: 383.25
  Hydrophobic surface: 547.927  Hydrophilic surface: 160.219
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.