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NCID-ZINC05031601

 MMsINC code: MMs02430969
Type: Neutral
Formula: C23H31FO5
SMILES:   FC1C2=CC(=O)CCC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C1O)C
InChI:   InChI=1/C23H31FO5/c1-12(25)23(29-13(2)26)10-7-16-18-15(6-9-22(16,23)4)21(3)8-5-14(27)11-17(21)19(24)20(18)28/h11,15-16,18-20,28H,5-10H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.494 g/mol  logS: -3.89106  SlogP: 3.7479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173683  Sterimol/B1: 2.61705  Sterimol/B2: 2.62775  Sterimol/B3: 6.15949
  Sterimol/B4: 7.04425  Sterimol/L: 15.6933 
 
 Surface and Volume Properties
  Accessible surface: 587.16  Positive charged surface: 364.081  Negative charged surface: 223.079  Volume: 380.25
  Hydrophobic surface: 409.705  Hydrophilic surface: 177.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.