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PUBCHEM-ZINC06067764

 MMsINC code: MMs03520716
Type: Neutral
Formula: C22H30O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(O)CC1)C1OC13)C
InChI:   InChI=1/C22H30O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h11-14,17-19,23H,3-10H2,1-2H3/t12-,13+,14+,17-,18+,19-,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -3.73381  SlogP: 3.3731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18061  Sterimol/B1: 2.45411  Sterimol/B2: 3.88046  Sterimol/B3: 5.49031
  Sterimol/B4: 5.82538  Sterimol/L: 13.8583 
 
 Surface and Volume Properties
  Accessible surface: 536.197  Positive charged surface: 367.347  Negative charged surface: 168.849  Volume: 345.125
  Hydrophobic surface: 385.702  Hydrophilic surface: 150.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.