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IBS-ZINC02124626

 MMsINC code: MMs01791097
Type: Neutral
Formula: C20H24O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C3=C(CCCCC3)c2cc1
InChI:   InChI=1/C20H24O8/c21-9-15-16(22)17(23)18(24)20(28-15)26-10-6-7-12-11-4-2-1-3-5-13(11)19(25)27-14(12)8-10/h6-8,15-18,20-24H,1-5,9H2/t15-,16-,17+,18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.404 g/mol  logS: -3.9744  SlogP: 0.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471462  Sterimol/B1: 3.11892  Sterimol/B2: 3.90284  Sterimol/B3: 4.52909
  Sterimol/B4: 5.35123  Sterimol/L: 17.3044 
 
 Surface and Volume Properties
  Accessible surface: 618.772  Positive charged surface: 429.35  Negative charged surface: 189.421  Volume: 346.625
  Hydrophobic surface: 382.374  Hydrophilic surface: 236.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.