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ENAMINE-ZINC03430914

 MMsINC code: MMs01437499
Type: Neutral
Formula: C24H25NO5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)c2cc(C)c(cc2C)C)=O)c1C
InChI:   InChI=1/C24H25NO5/c1-14-9-16(3)21(10-15(14)2)23(26)13-29-24(27)19-7-6-8-20(11-19)28-12-22-17(4)25-30-18(22)5/h6-11H,12-13H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.37903  SlogP: 5.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367618  Sterimol/B1: 3.88129  Sterimol/B2: 4.61534  Sterimol/B3: 4.65776
  Sterimol/B4: 6.16944  Sterimol/L: 21.8768 
 
 Surface and Volume Properties
  Accessible surface: 731.299  Positive charged surface: 420.951  Negative charged surface: 310.348  Volume: 396.75
  Hydrophobic surface: 633.413  Hydrophilic surface: 97.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.