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NCID-ZINC05049633

 MMsINC code: MMs02433347
Type: Neutral
Formula: C21H26O10
SMILES:   O1C(C(OC)=O)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1)CC
InChI:   InChI=1/C21H26O10/c1-6-14-7-9-15(10-8-14)30-21-19(29-13(4)24)17(28-12(3)23)16(27-11(2)22)18(31-21)20(25)26-5/h7-10,16-19,21H,6H2,1-5H3/t16-,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.429 g/mol  logS: -4.25137  SlogP: 1.32077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111891  Sterimol/B1: 4.05138  Sterimol/B2: 4.46018  Sterimol/B3: 6.37339
  Sterimol/B4: 7.94756  Sterimol/L: 17.0961 
 
 Surface and Volume Properties
  Accessible surface: 722.315  Positive charged surface: 468.395  Negative charged surface: 253.92  Volume: 397.875
  Hydrophobic surface: 587.067  Hydrophilic surface: 135.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.