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ENAMINE-ZINC04987953

 MMsINC code: MMs01572878
Type: Neutral
Formula: C24H27NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1cc(ccc1C)C)CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C24H27NO4/c1-16-10-11-18(3)21(13-16)23(27)19-8-4-5-9-20(19)24(28)29-15-22(26)25-12-6-7-17(2)14-25/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.80976  SlogP: 3.94974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123594  Sterimol/B1: 2.16391  Sterimol/B2: 3.86393  Sterimol/B3: 7.60057
  Sterimol/B4: 8.44076  Sterimol/L: 16.261 
 
 Surface and Volume Properties
  Accessible surface: 685.249  Positive charged surface: 448.898  Negative charged surface: 236.352  Volume: 393
  Hydrophobic surface: 595.528  Hydrophilic surface: 89.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.