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IBS-ZINC02094584

 MMsINC code: MMs01783191
Type: Neutral
Formula: C20H26N2O5
SMILES:   O1C(N2C(CCC2=O)C(=O)NCCCOCCCC)c2c(cccc2)C1=O
InChI:   InChI=1/C20H26N2O5/c1-2-3-12-26-13-6-11-21-18(24)16-9-10-17(23)22(16)19-14-7-4-5-8-15(14)20(25)27-19/h4-5,7-8,16,19H,2-3,6,9-13H2,1H3,(H,21,24)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.63003  SlogP: 2.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384397  Sterimol/B1: 3.57295  Sterimol/B2: 4.41608  Sterimol/B3: 4.67695
  Sterimol/B4: 4.75971  Sterimol/L: 23.0717 
 
 Surface and Volume Properties
  Accessible surface: 683.003  Positive charged surface: 470.32  Negative charged surface: 212.683  Volume: 363.125
  Hydrophobic surface: 534.616  Hydrophilic surface: 148.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.