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ENAMINE-ZINC03221341

 MMsINC code: MMs01313551
Type: Neutral
Formula: C25H21NO6
SMILES:   O1CCOc2c1cc(cc2)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)=O
InChI:   InChI=1/C25H21NO6/c1-16(27)18-8-5-9-20(14-18)26-24(28)23(17-6-3-2-4-7-17)32-25(29)19-10-11-21-22(15-19)31-13-12-30-21/h2-11,14-15,23H,12-13H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.444 g/mol  logS: -6.09281  SlogP: 4.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525297  Sterimol/B1: 2.55195  Sterimol/B2: 3.81844  Sterimol/B3: 4.03293
  Sterimol/B4: 11.7578  Sterimol/L: 18.8152 
 
 Surface and Volume Properties
  Accessible surface: 721.661  Positive charged surface: 434.791  Negative charged surface: 286.871  Volume: 401.75
  Hydrophobic surface: 602.935  Hydrophilic surface: 118.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.