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IBS-ZINC04083470

 MMsINC code: MMs01878960
Type: Neutral
Formula: C23H36O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CC(O)C(O)(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O5/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/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17-,18+,19+,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -5.20489  SlogP: 3.2517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187732  Sterimol/B1: 2.42595  Sterimol/B2: 3.29467  Sterimol/B3: 5.34293
  Sterimol/B4: 7.09527  Sterimol/L: 16.0393 
 
 Surface and Volume Properties
  Accessible surface: 607.01  Positive charged surface: 431.398  Negative charged surface: 175.612  Volume: 387.375
  Hydrophobic surface: 452.283  Hydrophilic surface: 154.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.