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PUBCHEM-ZINC04831178

 MMsINC code: MMs03177013
Type: Neutral
Formula: C22H30O5
SMILES:   O(C(=O)C)C1CC2=CCC3C(C2(CC1)C)C(=O)CC1C3CCC1C(OC)=O
InChI:   InChI=1/C22H30O5/c1-12(23)27-14-8-9-22(2)13(10-14)4-5-16-15-6-7-17(21(25)26-3)18(15)11-19(24)20(16)22/h4,14-18,20H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -3.2632  SlogP: 3.459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197973  Sterimol/B1: 3.31111  Sterimol/B2: 5.07469  Sterimol/B3: 5.17901
  Sterimol/B4: 5.87864  Sterimol/L: 14.471 
 
 Surface and Volume Properties
  Accessible surface: 549.3  Positive charged surface: 411.301  Negative charged surface: 137.999  Volume: 354
  Hydrophobic surface: 466.035  Hydrophilic surface: 83.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.