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ENAMINE-ZINC05859312

 MMsINC code: MMs01642750
Type: Ionized
Formula: C24H32NO4+
SMILES:   O(CC(O)C[NH+](Cc1ccc(OCC=C)cc1)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C24H31NO4/c1-4-15-28-23-13-9-21(10-14-23)16-25(3)17-22(27)18-29-24-11-7-20(8-12-24)6-5-19(2)26/h4,7-14,22,27H,1,5-6,15-18H2,2-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.523 g/mol  logS: -3.67639  SlogP: 2.49397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232996  Sterimol/B1: 2.3788  Sterimol/B2: 3.39945  Sterimol/B3: 4.85839
  Sterimol/B4: 6.92864  Sterimol/L: 25.9875 
 
 Surface and Volume Properties
  Accessible surface: 779.108  Positive charged surface: 536.046  Negative charged surface: 243.062  Volume: 423.625
  Hydrophobic surface: 616.249  Hydrophilic surface: 162.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01642749
ENAMINE-ZINC05859312