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FDA-ZINC00896452

 MMsINC code: MMs01725282
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.959 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: 0.0613618  Sterimol/B1: 2.53971  Sterimol/B2: 3.04719  Sterimol/B3: 4.81963
  Sterimol/B4: 11.847  Sterimol/L: 20.3996 
 
 Surface and Volume Properties
  Accessible surface: 827.927  Positive charged surface: 491.978  Negative charged surface: 335.95  Volume: 460.625
  Hydrophobic surface: 676.878  Hydrophilic surface: 151.049
 
 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


MMs01725283
FDA-ZINC00896452