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PUBCHEM-ZINC04556631

 MMsINC code: MMs03133579
Type: Neutral
Formula: C22H28O4
SMILES:   o1c2C=CC3(C4C5(CC(O)(C(C5)CC4)COC(=O)C)CCC3c2cc1)C
InChI:   InChI=1/C22H28O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h6-8,10,15,17,19,24H,3-5,9,11-13H2,1-2H3/t15-,17-,19+,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.462 g/mol  logS: -5.48689  SlogP: 4.2907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131334  Sterimol/B1: 3.08829  Sterimol/B2: 3.52813  Sterimol/B3: 4.79673
  Sterimol/B4: 5.34713  Sterimol/L: 17.8906 
 
 Surface and Volume Properties
  Accessible surface: 567.395  Positive charged surface: 368.401  Negative charged surface: 198.995  Volume: 345.375
  Hydrophobic surface: 459.148  Hydrophilic surface: 108.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.