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PUBCHEM-ZINC05976401

 MMsINC code: MMs03471867
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)=149.862 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: 0.179879  Sterimol/B1: 2.82928  Sterimol/B2: 3.40136  Sterimol/B3: 4.63621
  Sterimol/B4: 7.13648  Sterimol/L: 14.3064 
 
 Surface and Volume Properties
  Accessible surface: 523.575  Positive charged surface: 338.294  Negative charged surface: 185.281  Volume: 336.125
  Hydrophobic surface: 351.092  Hydrophilic surface: 172.483
 
 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.