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IBS-ZINC03881944

 MMsINC code: MMs01871520
Type: Neutral
Formula: C22H30O5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)CO
InChI:   InChI=1/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14+,15-,17-,19+,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.477 g/mol  logS: -3.87212  SlogP: 1.8036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14731  Sterimol/B1: 2.32699  Sterimol/B2: 3.19187  Sterimol/B3: 4.1632
  Sterimol/B4: 7.15228  Sterimol/L: 15.9776 
 
 Surface and Volume Properties
  Accessible surface: 555.044  Positive charged surface: 370.26  Negative charged surface: 184.784  Volume: 357.125
  Hydrophobic surface: 330.573  Hydrophilic surface: 224.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.