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FDA-ZINC03830323

 MMsINC code: MMs01726110
Type: Neutral
Formula: C28H31NO5
SMILES:   O(C(=O)c1ccc(cc1)C)c1cc(ccc1OC(=O)c1ccc(cc1)C)C(O)CNC(C)(C)C
InChI:   InChI=1/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.558 g/mol  logS: -7.08043  SlogP: 5.25884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840922  Sterimol/B1: 2.5365  Sterimol/B2: 3.74622  Sterimol/B3: 5.10943
  Sterimol/B4: 12.4529  Sterimol/L: 19.5724 
 
 Surface and Volume Properties
  Accessible surface: 826.249  Positive charged surface: 488.975  Negative charged surface: 337.274  Volume: 462.75
  Hydrophobic surface: 672.851  Hydrophilic surface: 153.398
 
 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


MMs01726111
FDA-ZINC03830323