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NCID-ZINC04428693

 MMsINC code: MMs02386956
Type: Neutral
Formula: C23H30N2O8
SMILES:   O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C(OCC)=O)c(C)c1C(OCC)=O)C(OCC)
=O)CC
InChI:   InChI=1/C23H30N2O8/c1-7-30-20(26)16-12(5)18(22(28)32-9-3)24-14(16)11-15-17(21(27)31-8-2)13(6)19(25-15)23(29)33-10-4/h24-25H,7-11H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.499 g/mol  logS: -3.84263  SlogP: 3.25721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993333  Sterimol/B1: 2.30139  Sterimol/B2: 2.62047  Sterimol/B3: 5.59687
  Sterimol/B4: 11.6868  Sterimol/L: 18.792 
 
 Surface and Volume Properties
  Accessible surface: 762.413  Positive charged surface: 521.383  Negative charged surface: 241.029  Volume: 437.875
  Hydrophobic surface: 532.518  Hydrophilic surface: 229.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.