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NCID-ZINC05835685

 MMsINC code: MMs02504579
Type: Neutral
Formula: C24H27NO7
SMILES:   O1CC(N(C(C(C(O)C)C(OCc2ccccc2)=O)CC(OC)=O)C1=O)c1ccccc1
InChI:   InChI=1/C24H27NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,16,19-20,22,26H,13-15H2,1-2H3/t16-,19-,20+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.48 g/mol  logS: -3.99799  SlogP: 3.2139  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102313  Sterimol/B1: 2.61709  Sterimol/B2: 3.09162  Sterimol/B3: 5.94065
  Sterimol/B4: 8.54179  Sterimol/L: 18.3827 
 
 Surface and Volume Properties
  Accessible surface: 673.759  Positive charged surface: 451.88  Negative charged surface: 221.879  Volume: 406.125
  Hydrophobic surface: 569.764  Hydrophilic surface: 103.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.