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IBS-ZINC01750364

 MMsINC code: MMs01772605
Type: Neutral
Formula: C28H25NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OCc1ccccc1)=O)C(C)
C)c2
InChI:   InChI=1/C28H25NO7/c1-17(2)26(29-28(33)34-16-18-9-5-3-6-10-18)27(32)35-20-13-21(30)25-22(31)15-23(36-24(25)14-20)19-11-7-4-8-12-19/h3-15,17,26,30H,16H2,1-2H3,(H,29,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.508 g/mol  logS: -7.28074  SlogP: 5.1312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679905  Sterimol/B1: 3.08961  Sterimol/B2: 3.16956  Sterimol/B3: 6.50748
  Sterimol/B4: 9.38297  Sterimol/L: 22.8869 
 
 Surface and Volume Properties
  Accessible surface: 791.982  Positive charged surface: 462.139  Negative charged surface: 329.843  Volume: 451.5
  Hydrophobic surface: 598.741  Hydrophilic surface: 193.241
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.