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PUBCHEM-ZINC05599231

 MMsINC code: MMs03319230
Type: Neutral
Formula: C23H36O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(CCCC2OC(=O)C(CC)C)C=CC1C
InChI:   InChI=1/C23H36O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h8-9,14-20,22,24H,4-7,10-13H2,1-3H3/t14-,15+,16+,17+,18+,19+,20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.536 g/mol  logS: -4.10852  SlogP: 4.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164409  Sterimol/B1: 2.17419  Sterimol/B2: 3.24225  Sterimol/B3: 4.31783
  Sterimol/B4: 10.1425  Sterimol/L: 13.4785 
 
 Surface and Volume Properties
  Accessible surface: 612.734  Positive charged surface: 440.798  Negative charged surface: 171.935  Volume: 394.5
  Hydrophobic surface: 450.494  Hydrophilic surface: 162.24
 
 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.