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NCID-ZINC04706238

 MMsINC code: MMs02394868
Type: Neutral
Formula: C24H31FO7
SMILES:   FC12C(C3CC(OC)C(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12
C
InChI:   InChI=1/C24H31FO7/c1-13(26)32-12-19(29)24(30)20(31-4)10-17-16-6-5-14-9-15(27)7-8-21(14,2)23(16,25)18(28)11-22(17,24)3/h7-9,16-18,20,28,30H,5-6,10-12H2,1-4H3/t16-,17-,18-,20-,21-,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.503 g/mol  logS: -3.5363  SlogP: 2.2653  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0938921  Sterimol/B1: 2.29493  Sterimol/B2: 2.94773  Sterimol/B3: 4.86525
  Sterimol/B4: 8.81441  Sterimol/L: 18.4232 
 
 Surface and Volume Properties
  Accessible surface: 653.861  Positive charged surface: 438.723  Negative charged surface: 215.137  Volume: 408.875
  Hydrophobic surface: 448.04  Hydrophilic surface: 205.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.