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PUBCHEM-ZINC06396443

 MMsINC code: MMs03705970
Type: Neutral
Formula: C22H30O3
SMILES:   O(C(=O)CCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C22H30O3/c1-3-4-21(24)25-20-10-9-19-18-7-5-14-13-15(23)6-8-16(14)17(18)11-12-22(19,20)2/h6,8,13,17-20,23H,3-5,7,9-12H2,1-2H3/t17-,18-,19-,20+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.479 g/mol  logS: -5.55345  SlogP: 4.96017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0940992  Sterimol/B1: 2.78969  Sterimol/B2: 2.85497  Sterimol/B3: 5.53215
  Sterimol/B4: 6.53736  Sterimol/L: 18.6817 
 
 Surface and Volume Properties
  Accessible surface: 599.273  Positive charged surface: 429.775  Negative charged surface: 169.499  Volume: 352.875
  Hydrophobic surface: 486.31  Hydrophilic surface: 112.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.