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ENAMINE-ZINC03363322

 MMsINC code: MMs01397160
Type: Neutral
Formula: C27H22N2O6
SMILES:   O(C)c1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1
InChI:   InChI=1/C27H22N2O6/c1-34-24-9-5-4-8-22(24)29-26(32)17-10-12-20(13-11-17)28-25(31)16-35-27(33)21-14-18-6-2-3-7-19(18)15-23(21)30/h2-15,30H,16H2,1H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.481 g/mol  logS: -7.29934  SlogP: 4.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00646109  Sterimol/B1: 2.38396  Sterimol/B2: 3.12947  Sterimol/B3: 3.67557
  Sterimol/B4: 7.65912  Sterimol/L: 23.8104 
 
 Surface and Volume Properties
  Accessible surface: 783.766  Positive charged surface: 475.879  Negative charged surface: 298.594  Volume: 433.5
  Hydrophobic surface: 623.419  Hydrophilic surface: 160.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.