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PUBCHEM-ZINC05227904

 MMsINC code: MMs03225795
Type: Neutral
Formula: C23H34O5
SMILES:   OC1C2C(C3CCC(C(OC(=O)C)CO)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H34O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h10,16-21,24,27H,4-9,11-12H2,1-3H3/t16-,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)=148.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -4.23817  SlogP: 3.0293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133201  Sterimol/B1: 2.06257  Sterimol/B2: 3.6235  Sterimol/B3: 4.5312
  Sterimol/B4: 8.76213  Sterimol/L: 15.0011 
 
 Surface and Volume Properties
  Accessible surface: 597.069  Positive charged surface: 412.311  Negative charged surface: 184.758  Volume: 382.625
  Hydrophobic surface: 417.675  Hydrophilic surface: 179.394
 
 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.