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NCID-ZINC05707384

 MMsINC code: MMs02488242
Type: Neutral
Formula: C22H36O5
SMILES:   OC1CCC2(C(CCC3C24CC(C3)C(O)(CC4)CO)C1(COC(=O)C)C)C
InChI:   InChI=1/C22H36O5/c1-14(24)27-13-19(2)17-5-4-15-10-16-11-21(15,8-9-22(16,26)12-23)20(17,3)7-6-18(19)25/h15-18,23,25-26H,4-13H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=261.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.525 g/mol  logS: -4.22475  SlogP: 2.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130795  Sterimol/B1: 2.99738  Sterimol/B2: 4.18529  Sterimol/B3: 4.5308
  Sterimol/B4: 5.3563  Sterimol/L: 17.7669 
 
 Surface and Volume Properties
  Accessible surface: 581.506  Positive charged surface: 430.574  Negative charged surface: 150.932  Volume: 368.25
  Hydrophobic surface: 407.297  Hydrophilic surface: 174.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.