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NCID-ZINC04879285

 MMsINC code: MMs02411831
Type: Tautomer
Formula: C22H32O5
SMILES:   O(C(=O)C)C1C2C(=C(O)C(=O)C(C(C)C)C2=O)C2(C(C1)C(CCC2)(C)C)C
InChI:   InChI=1/C22H32O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-16,26H,7-10H2,1-6H3/t13-,14+,15+,16+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -5.81651  SlogP: 4.0067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148432  Sterimol/B1: 3.14431  Sterimol/B2: 4.45619  Sterimol/B3: 5.95858
  Sterimol/B4: 6.53093  Sterimol/L: 13.34 
 
 Surface and Volume Properties
  Accessible surface: 575.352  Positive charged surface: 371.911  Negative charged surface: 203.441  Volume: 370
  Hydrophobic surface: 379.408  Hydrophilic surface: 195.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02411830
NCID-ZINC04879285