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IBS-ZINC02428043

 MMsINC code: MMs01860815
Type: Neutral
Formula: C21H18O5
SMILES:   O1c2c(C3C(C(O)=O)(C3(C(=O)c3ccc(cc3)C)CC)C1=O)cccc2
InChI:   InChI=1/C21H18O5/c1-3-20(17(22)13-10-8-12(2)9-11-13)16-14-6-4-5-7-15(14)26-19(25)21(16,20)18(23)24/h4-11,16H,3H2,1-2H3,(H,23,24)/t16-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.37 g/mol  logS: -5.02357  SlogP: 3.36152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144524  Sterimol/B1: 2.51349  Sterimol/B2: 3.59217  Sterimol/B3: 4.87213
  Sterimol/B4: 7.70364  Sterimol/L: 15.8873 
 
 Surface and Volume Properties
  Accessible surface: 555.904  Positive charged surface: 302.46  Negative charged surface: 253.443  Volume: 321.25
  Hydrophobic surface: 398.619  Hydrophilic surface: 157.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01860816
IBS-ZINC02428043