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NCID-ZINC04428396

 MMsINC code: MMs02386774
Type: Neutral
Formula: C21H31FO3
SMILES:   FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C21H31FO3/c1-12-10-18(2)13(9-16(12)23)5-6-15-14-7-8-20(4,25)19(14,3)11-17(24)21(15,18)22/h9,12,14-15,17,24-25H,5-8,10-11H2,1-4H3/t12-,14+,15-,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)=160.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.474 g/mol  logS: -2.9554  SlogP: 3.9981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209474  Sterimol/B1: 2.48616  Sterimol/B2: 3.12447  Sterimol/B3: 5.28566
  Sterimol/B4: 6.93461  Sterimol/L: 13.9266 
 
 Surface and Volume Properties
  Accessible surface: 531.216  Positive charged surface: 367.633  Negative charged surface: 163.584  Volume: 340.125
  Hydrophobic surface: 353.681  Hydrophilic surface: 177.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.