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NCID-ZINC04214003

 MMsINC code: MMs02383118
Type: Neutral
Formula: C22H31FO4
SMILES:   FCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C
InChI:   InChI=1/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14+,15+,17+,19-,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.484 g/mol  logS: -3.97622  SlogP: 3.0048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171035  Sterimol/B1: 2.2061  Sterimol/B2: 2.5605  Sterimol/B3: 5.09492
  Sterimol/B4: 6.7153  Sterimol/L: 15.2396 
 
 Surface and Volume Properties
  Accessible surface: 547.166  Positive charged surface: 355.627  Negative charged surface: 191.539  Volume: 352
  Hydrophobic surface: 336.28  Hydrophilic surface: 210.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.