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AURORAFEINCHEMIE-ZINC04026890

 MMsINC code: MMs00461938
Type: Neutral
Formula: C19H29FO3
SMILES:   FC12C(C3CCC(=O)C3(CC1O)C)CCC1CC(O)CCC12C
InChI:   InChI=1/C19H29FO3/c1-17-10-16(23)19(20)14(13(17)5-6-15(17)22)4-3-11-9-12(21)7-8-18(11,19)2/h11-14,16,21,23H,3-10H2,1-2H3/t11-,12+,13+,14-,16-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.436 g/mol  logS: -2.50896  SlogP: 3.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206153  Sterimol/B1: 2.29098  Sterimol/B2: 3.30261  Sterimol/B3: 5.25775
  Sterimol/B4: 5.38497  Sterimol/L: 13.8242 
 
 Surface and Volume Properties
  Accessible surface: 490.902  Positive charged surface: 355.282  Negative charged surface: 135.621  Volume: 308.75
  Hydrophobic surface: 354.081  Hydrophilic surface: 136.821
 
 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.