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AURORAFEINCHEMIE-ZINC04027286

 MMsINC code: MMs00462117
Type: Neutral
Formula: C23H38O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CC(O)C(O)(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H38O5/c1-13(24)23(27)20(26)12-19-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h13,15-20,24,26-27H,5-12H2,1-4H3/t13-,15-,16-,17-,18+,19+,20+,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.552 g/mol  logS: -4.99085  SlogP: 3.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168754  Sterimol/B1: 2.06806  Sterimol/B2: 4.14987  Sterimol/B3: 4.4362
  Sterimol/B4: 7.87564  Sterimol/L: 16.2024 
 
 Surface and Volume Properties
  Accessible surface: 600.467  Positive charged surface: 432.125  Negative charged surface: 168.342  Volume: 388.125
  Hydrophobic surface: 439.443  Hydrophilic surface: 161.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.