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AURORAFEINCHEMIE-ZINC04073869

 MMsINC code: MMs00466665
Type: Neutral
Formula: C24H36O5
SMILES:   OC1(C(=O)COC(=O)C)C2(C(CC1C)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
InChI:   InChI=1/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19-,20-,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -4.56538  SlogP: 3.4194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147685  Sterimol/B1: 2.1657  Sterimol/B2: 2.57302  Sterimol/B3: 6.37484
  Sterimol/B4: 7.66672  Sterimol/L: 17.4086 
 
 Surface and Volume Properties
  Accessible surface: 631.258  Positive charged surface: 440.038  Negative charged surface: 191.22  Volume: 396.875
  Hydrophobic surface: 439.823  Hydrophilic surface: 191.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.