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FDA-ZINC03830362

 MMsINC code: MMs01726154
Type: Neutral
Formula: C21H32O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC3C)=CC(=O)CC1)C)C
InChI:   InChI=1/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -5.3065  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19496  Sterimol/B1: 2.31936  Sterimol/B2: 3.76952  Sterimol/B3: 4.21348
  Sterimol/B4: 7.64361  Sterimol/L: 14.0226 
 
 Surface and Volume Properties
  Accessible surface: 513.354  Positive charged surface: 353.877  Negative charged surface: 159.478  Volume: 331.75
  Hydrophobic surface: 371.71  Hydrophilic surface: 141.644
 
 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.