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PUBCHEM-ZINC04213363

 MMsINC code: MMs03101744
Type: Neutral
Formula: C22H27FO5
SMILES:   FC12C(C3CC(=C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.451 g/mol  logS: -2.96156  SlogP: 2.2357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122653  Sterimol/B1: 2.36091  Sterimol/B2: 3.90026  Sterimol/B3: 4.99593
  Sterimol/B4: 5.62422  Sterimol/L: 15.4828 
 
 Surface and Volume Properties
  Accessible surface: 556.384  Positive charged surface: 341.418  Negative charged surface: 214.966  Volume: 357.875
  Hydrophobic surface: 314.587  Hydrophilic surface: 241.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.