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FDA-ZINC03831010

 MMsINC code: MMs01726913
Type: Neutral
Formula: C24H36O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C
InChI:   InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19-,20-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -4.22775  SlogP: 4.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178351  Sterimol/B1: 2.48459  Sterimol/B2: 4.27154  Sterimol/B3: 5.17967
  Sterimol/B4: 11.3495  Sterimol/L: 15.8498 
 
 Surface and Volume Properties
  Accessible surface: 709.193  Positive charged surface: 490.705  Negative charged surface: 218.489  Volume: 410.625
  Hydrophobic surface: 490.173  Hydrophilic surface: 219.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.