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PUBCHEM-ZINC05566270

 MMsINC code: MMs03308574
Type: Neutral
Formula: C22H28O7
SMILES:   o1c2c(C(OC(=O)\C(=C/C)\C)C3(C)C(OC(=O)C)(CCCC3(O)C)C2=O)c(c1
)C
InChI:   InChI=1/C22H28O7/c1-7-12(2)19(25)28-18-15-13(3)11-27-16(15)17(24)22(29-14(4)23)10-8-9-20(5,26)21(18,22)6/h7,11,18,26H,8-10H2,1-6H3/b12-7-/t18-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.459 g/mol  logS: -4.54843  SlogP: 3.67342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342088  Sterimol/B1: 2.73937  Sterimol/B2: 4.80039  Sterimol/B3: 6.89109
  Sterimol/B4: 7.17154  Sterimol/L: 13.7095 
 
 Surface and Volume Properties
  Accessible surface: 586.598  Positive charged surface: 355.056  Negative charged surface: 231.542  Volume: 372.5
  Hydrophobic surface: 455.961  Hydrophilic surface: 130.637
 
 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.