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PUBCHEM-ZINC06363510

 MMsINC code: MMs03687701
Type: Neutral
Formula: C22H30O5
SMILES:   O(C(=O)C)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)C(OC(=O)C)CC12C
InChI:   InChI=1/C22H30O5/c1-12(23)26-19-11-22(3)18(8-9-20(22)27-13(2)24)17-6-4-14-10-15(25)5-7-16(14)21(17)19/h10,16-21H,4-9,11H2,1-3H3/t16-,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)=111.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -3.52688  SlogP: 3.6015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.303372  Sterimol/B1: 2.41486  Sterimol/B2: 3.61762  Sterimol/B3: 7.35316
  Sterimol/B4: 8.18111  Sterimol/L: 13.208 
 
 Surface and Volume Properties
  Accessible surface: 571.315  Positive charged surface: 379.126  Negative charged surface: 192.189  Volume: 363.375
  Hydrophobic surface: 458.641  Hydrophilic surface: 112.674
 
 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.