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IBS-ZINC04029421

 MMsINC code: MMs01875937
Type: Neutral
Formula: C22H32O7
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1OCc1ccc(OCCC)cc1)(C)C
InChI:   InChI=1/C22H32O7/c1-6-11-23-15-9-7-14(8-10-15)12-24-18-17(16-13-25-21(2,3)27-16)26-20-19(18)28-22(4,5)29-20/h7-10,16-20H,6,11-13H2,1-5H3/t16-,17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -4.54165  SlogP: 3.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646293  Sterimol/B1: 3.1611  Sterimol/B2: 4.45343  Sterimol/B3: 4.90744
  Sterimol/B4: 9.22867  Sterimol/L: 19.0433 
 
 Surface and Volume Properties
  Accessible surface: 709.496  Positive charged surface: 508.401  Negative charged surface: 201.095  Volume: 400.25
  Hydrophobic surface: 555.706  Hydrophilic surface: 153.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.