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PUBCHEM-ZINC05437805

 MMsINC code: MMs03269252
Type: Neutral
Formula: C23H30O5
SMILES:   OC1C2C(C3CC=C(C(=O)COC(=O)C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H30O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h7,10,16-17,19,21,26H,4-6,8-9,11-12H2,1-3H3/t16-,17-,19+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -4.36967  SlogP: 3.1576  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774548  Sterimol/B1: 3.10884  Sterimol/B2: 3.31135  Sterimol/B3: 3.89231
  Sterimol/B4: 7.3645  Sterimol/L: 17.2171 
 
 Surface and Volume Properties
  Accessible surface: 597.448  Positive charged surface: 379.28  Negative charged surface: 218.167  Volume: 369.5
  Hydrophobic surface: 393.934  Hydrophilic surface: 203.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.