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IBS-ZINC01750361

 MMsINC code: MMs01772604
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.771 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: 0.0479332  Sterimol/B1: 2.50311  Sterimol/B2: 2.57622  Sterimol/B3: 5.29405
  Sterimol/B4: 10.7376  Sterimol/L: 21.5984 
 
 Surface and Volume Properties
  Accessible surface: 795.852  Positive charged surface: 462.871  Negative charged surface: 332.981  Volume: 454
  Hydrophobic surface: 603.985  Hydrophilic surface: 191.867
 
 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.