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PUBCHEM-ZINC06272982

 MMsINC code: MMs03651838
Type: Neutral
Formula: C22H30O4
SMILES:   O(C(=O)CC)C1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C
InChI:   InChI=1/C22H30O4/c1-4-19(25)26-18-8-7-16-15-6-5-13-11-14(23)9-10-21(13,2)20(15)17(24)12-22(16,18)3/h11,15-16,18,20H,4-10,12H2,1-3H3/t15-,16+,18-,20+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -3.51999  SlogP: 4.0191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105885  Sterimol/B1: 3.10324  Sterimol/B2: 3.5087  Sterimol/B3: 4.77923
  Sterimol/B4: 5.679  Sterimol/L: 17.3401 
 
 Surface and Volume Properties
  Accessible surface: 573.16  Positive charged surface: 383.907  Negative charged surface: 189.253  Volume: 353.875
  Hydrophobic surface: 427.69  Hydrophilic surface: 145.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.