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IBS-ZINC06755268

 MMsINC code: MMs01967766
Type: Neutral
Formula: C26H25NO4
SMILES:   o1nc(C)c(-c2ccccc2OC)c1-c1ccc(OCc2cc(ccc2C)C)cc1O
InChI:   InChI=1/C26H25NO4/c1-16-9-10-17(2)19(13-16)15-30-20-11-12-21(23(28)14-20)26-25(18(3)27-31-26)22-7-5-6-8-24(22)29-4/h5-14,28H,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -7.62073  SlogP: 6.49346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680029  Sterimol/B1: 3.93763  Sterimol/B2: 4.88473  Sterimol/B3: 4.92404
  Sterimol/B4: 7.61573  Sterimol/L: 18.5896 
 
 Surface and Volume Properties
  Accessible surface: 714.072  Positive charged surface: 451.369  Negative charged surface: 262.702  Volume: 407.625
  Hydrophobic surface: 640.912  Hydrophilic surface: 73.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.