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CHEMBLOCK-ZINC02876954

 MMsINC code: MMs00534196
Type: Neutral
Formula: C26H27NO4
SMILES:   O(CCCC)c1ccc(OCCN2C(O)(c3c(cccc3)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C26H27NO4/c1-2-3-18-30-21-13-15-22(16-14-21)31-19-17-27-25(28)23-11-7-8-12-24(23)26(27,29)20-9-5-4-6-10-20/h4-16,29H,2-3,17-19H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -6.10804  SlogP: 4.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790596  Sterimol/B1: 3.92077  Sterimol/B2: 4.79836  Sterimol/B3: 5.81844
  Sterimol/B4: 6.0203  Sterimol/L: 20.2391 
 
 Surface and Volume Properties
  Accessible surface: 728.937  Positive charged surface: 457.305  Negative charged surface: 271.633  Volume: 414.375
  Hydrophobic surface: 651.668  Hydrophilic surface: 77.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.