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ENAMINE-ZINC03241097

 MMsINC code: MMs01324838
Type: Neutral
Formula: C24H23NO9
SMILES:   O(C(=O)C)c1c(OC(=O)C)cc(cc1OC(=O)C)C(OCC(=O)N1CCc2c(C1)cccc2
)=O
InChI:   InChI=1/C24H23NO9/c1-14(26)32-20-10-19(11-21(33-15(2)27)23(20)34-16(3)28)24(30)31-13-22(29)25-9-8-17-6-4-5-7-18(17)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.446 g/mol  logS: -4.84552  SlogP: 2.47057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429384  Sterimol/B1: 2.40194  Sterimol/B2: 2.79709  Sterimol/B3: 5.24622
  Sterimol/B4: 10.2126  Sterimol/L: 20.4761 
 
 Surface and Volume Properties
  Accessible surface: 780.354  Positive charged surface: 460.303  Negative charged surface: 320.052  Volume: 419.625
  Hydrophobic surface: 602.075  Hydrophilic surface: 178.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.