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FDA-ZINC03830297

 MMsINC code: MMs01726088
Type: Neutral
Formula: C29H33FO6
SMILES:   FC12C(C3CC(C)C(OC(=O)c4ccccc4)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)
C=CC12C
InChI:   InChI=1/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21+,22-,23-,26+,27+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=264.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.575 g/mol  logS: -5.55774  SlogP: 4.1803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196228  Sterimol/B1: 2.44995  Sterimol/B2: 4.42248  Sterimol/B3: 6.57067
  Sterimol/B4: 6.71588  Sterimol/L: 17.3212 
 
 Surface and Volume Properties
  Accessible surface: 669.777  Positive charged surface: 409.295  Negative charged surface: 260.482  Volume: 452.625
  Hydrophobic surface: 459.964  Hydrophilic surface: 209.813
 
 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: 0
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Ions/Tautomers related molecules


MMs01726089
FDA-ZINC03830297