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MICROSOURCE-ZINC03978010

 MMsINC code: MMs02188631
Type: Neutral
Formula: C24H31FO6
SMILES:   FC12C(C3CC(C)C(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.504 g/mol  logS: -3.7972  SlogP: 2.8864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117418  Sterimol/B1: 2.24667  Sterimol/B2: 3.92006  Sterimol/B3: 4.25984
  Sterimol/B4: 7.91883  Sterimol/L: 18.6515 
 
 Surface and Volume Properties
  Accessible surface: 630.931  Positive charged surface: 401.354  Negative charged surface: 229.577  Volume: 397
  Hydrophobic surface: 418.065  Hydrophilic surface: 212.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.