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ENAMINE-ZINC02627194

 MMsINC code: MMs01259619
Type: Neutral
Formula: C22H21NO6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCc2ccc(cc2)C(OC)=O)=O)c1C
InChI:   InChI=1/C22H21NO6/c1-14-20(15(2)29-23-14)13-27-19-10-8-18(9-11-19)22(25)28-12-16-4-6-17(7-5-16)21(24)26-3/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.00765  SlogP: 4.54684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659168  Sterimol/B1: 1.99507  Sterimol/B2: 4.38772  Sterimol/B3: 6.65227
  Sterimol/B4: 7.02253  Sterimol/L: 21.0271 
 
 Surface and Volume Properties
  Accessible surface: 713.419  Positive charged surface: 429.1  Negative charged surface: 284.319  Volume: 371.75
  Hydrophobic surface: 595.587  Hydrophilic surface: 117.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.