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PUBCHEM-ZINC05976402

 MMsINC code: MMs03471868
Type: Neutral
Formula: C21H28O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3O)=CC(=O)C=C1)C)C(=O)C
InChI:   InChI=1/C21H28O4/c1-12(22)21(25)9-6-16-18-15(5-8-20(16,21)3)19(2)7-4-14(23)10-13(19)11-17(18)24/h4,7,10,15-18,24-25H,5-6,8-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -3.5668  SlogP: 2.5852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178153  Sterimol/B1: 2.67177  Sterimol/B2: 3.09286  Sterimol/B3: 5.02177
  Sterimol/B4: 7.2255  Sterimol/L: 14.6535 
 
 Surface and Volume Properties
  Accessible surface: 522.87  Positive charged surface: 340.053  Negative charged surface: 182.817  Volume: 335.25
  Hydrophobic surface: 363.032  Hydrophilic surface: 159.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.