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PUBCHEM-ZINC06067999

 MMsINC code: MMs03520961
Type: Neutral
Formula: C22H28O5
SMILES:   OC1C2C(C3CCC(C(=O)C(OC)=O)C3(C1)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H28O5/c1-21-9-8-13(23)10-12(21)4-5-14-15-6-7-16(19(25)20(26)27-3)22(15,2)11-17(24)18(14)21/h8-10,14-18,24H,4-7,11H2,1-3H3/t14-,15-,16+,17-,18+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.461 g/mol  logS: -4.86698  SlogP: 2.6234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102511  Sterimol/B1: 2.55309  Sterimol/B2: 4.7879  Sterimol/B3: 4.95008
  Sterimol/B4: 5.08418  Sterimol/L: 16.8406 
 
 Surface and Volume Properties
  Accessible surface: 569.654  Positive charged surface: 388.697  Negative charged surface: 180.957  Volume: 354.375
  Hydrophobic surface: 412.272  Hydrophilic surface: 157.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.