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FDA-ZINC03830293

 MMsINC code: MMs01726083
Type: Neutral
Formula: C28H37FO7
SMILES:   FC12C(C3CC(C)C(OC(=O)C(C)C)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(
=O)C=CC12C
InChI:   InChI=1/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20+,21-,22-,25+,26+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.595 g/mol  logS: -4.81881  SlogP: 4.0933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193148  Sterimol/B1: 2.40118  Sterimol/B2: 5.29574  Sterimol/B3: 6.20967
  Sterimol/B4: 7.08424  Sterimol/L: 15.0253 
 
 Surface and Volume Properties
  Accessible surface: 689.129  Positive charged surface: 447.993  Negative charged surface: 241.136  Volume: 464.125
  Hydrophobic surface: 457.396  Hydrophilic surface: 231.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01726084
FDA-ZINC03830293