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IFLAB-ZINC05300224

 MMsINC code: MMs02090763
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1CCCC1CNC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O5/c1-4-28-22(27)17-14(3)24-19(18(17)15-9-7-13(2)8-10-15)20(25)21(26)23-12-16-6-5-11-29-16/h7-10,16,24H,4-6,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -5.07615  SlogP: 2.95314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571063  Sterimol/B1: 2.10296  Sterimol/B2: 4.75011  Sterimol/B3: 5.63252
  Sterimol/B4: 8.63723  Sterimol/L: 19.6539 
 
 Surface and Volume Properties
  Accessible surface: 719.454  Positive charged surface: 492.622  Negative charged surface: 226.831  Volume: 384.375
  Hydrophobic surface: 570.631  Hydrophilic surface: 148.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.