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PUBCHEM-ZINC05228028

 MMsINC code: MMs03225814
Type: Neutral
Formula: C21H28O4
SMILES:   O(C(=O)C)C1CC2=CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1=O)C
InChI:   InChI=1/C21H28O4/c1-12(22)25-14-8-9-20(2)13(10-14)4-5-15-16-6-7-18(24)21(16,3)11-17(23)19(15)20/h4,14-16,19H,5-11H2,1-3H3/t14-,15-,16-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -2.36507  SlogP: 3.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877853  Sterimol/B1: 3.55273  Sterimol/B2: 3.75463  Sterimol/B3: 3.81997
  Sterimol/B4: 4.89122  Sterimol/L: 16.487 
 
 Surface and Volume Properties
  Accessible surface: 555.973  Positive charged surface: 359.57  Negative charged surface: 196.403  Volume: 335.375
  Hydrophobic surface: 419.839  Hydrophilic surface: 136.134
 
 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.