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NCID-ZINC04726681

 MMsINC code: MMs02398602
Type: Neutral
Formula: C22H31FO3
SMILES:   FC1CC2C3C(CCC2(C)C1OC(=O)CC)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17-,18+,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.485 g/mol  logS: -5.40583  SlogP: 5.208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103866  Sterimol/B1: 3.30878  Sterimol/B2: 4.02895  Sterimol/B3: 4.08553
  Sterimol/B4: 6.00638  Sterimol/L: 16.9729 
 
 Surface and Volume Properties
  Accessible surface: 582.452  Positive charged surface: 387.009  Negative charged surface: 195.442  Volume: 356.125
  Hydrophobic surface: 426.936  Hydrophilic surface: 155.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.