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ENAMINE-ZINC03431566

 MMsINC code: MMs01437974
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC(CCC)C)=O)c1C
InChI:   InChI=1/C20H26N2O5/c1-5-6-13(2)21-19(23)12-26-20(24)16-7-9-17(10-8-16)25-11-18-14(3)22-27-15(18)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,21,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -4.402  SlogP: 3.59844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554736  Sterimol/B1: 2.75517  Sterimol/B2: 3.2002  Sterimol/B3: 5.64562
  Sterimol/B4: 6.35143  Sterimol/L: 21.5713 
 
 Surface and Volume Properties
  Accessible surface: 708.295  Positive charged surface: 442.463  Negative charged surface: 265.832  Volume: 369.625
  Hydrophobic surface: 552.181  Hydrophilic surface: 156.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.