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MICROSOURCE-ZINC03978014

 MMsINC code: MMs02188635
Type: Neutral
Formula: C22H29FO5
SMILES:   FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29FO5/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/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16+,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)=206.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.467 g/mol  logS: -3.17913  SlogP: 2.3156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164114  Sterimol/B1: 2.54807  Sterimol/B2: 2.98801  Sterimol/B3: 5.163
  Sterimol/B4: 7.07561  Sterimol/L: 15.5268 
 
 Surface and Volume Properties
  Accessible surface: 552.332  Positive charged surface: 358.375  Negative charged surface: 193.957  Volume: 358.375
  Hydrophobic surface: 330.56  Hydrophilic surface: 221.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.