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ENAMINE-ZINC04980048

MMsINC code: MMs01571917

Type: Neutral
Formula: C24H25NO4
SMILES:   O(CC(O)CNCc1ccc(cc1)C(OC)=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H25NO4/c1-28-24(27)21-9-7-18(8-10-21)15-25-16-22(26)17-29-23-13-11-20(12-14-23)19-5-3-2-4-6-19/h2-14,22,25-26H,15-17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.57567  SlogP: 3.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176936  Sterimol/B1: 3.09436  Sterimol/B2: 3.27305  Sterimol/B3: 4.35521
  Sterimol/B4: 5.05657  Sterimol/L: 25.9038 
 
 Surface and Volume Properties
  Accessible surface: 739.932  Positive charged surface: 457.979  Negative charged surface: 271.177  Volume: 391.375
  Hydrophobic surface: 628.784  Hydrophilic surface: 111.148
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01571918
ENAMINE-ZINC04980048