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FDA-ZINC03831246

 MMsINC code: MMs01727175
Type: Neutral
Formula: C19H30O3
SMILES:   O1CC2(C(CC1=O)CCC1C3CCC(O)(C)C3(CCC12)C)C
InChI:   InChI=1/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13-,14+,15-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.9266  SlogP: 3.5431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181019  Sterimol/B1: 2.21859  Sterimol/B2: 2.90909  Sterimol/B3: 5.30638
  Sterimol/B4: 6.11705  Sterimol/L: 13.6771 
 
 Surface and Volume Properties
  Accessible surface: 492.212  Positive charged surface: 346.009  Negative charged surface: 146.203  Volume: 310.125
  Hydrophobic surface: 344.886  Hydrophilic surface: 147.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.