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NCID-ZINC05812096

 MMsINC code: MMs02501307
Type: Neutral
Formula: C14H20O7
SMILES:   O1C(C(O)C(O)C1CO)c1c(cc(OC)cc1OC)CO
InChI:   InChI=1/C14H20O7/c1-19-8-3-7(5-15)11(9(4-8)20-2)14-13(18)12(17)10(6-16)21-14/h3-4,10,12-18H,5-6H2,1-2H3/t10-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.307 g/mol  logS: -0.91408  SlogP: -0.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122873  Sterimol/B1: 3.68223  Sterimol/B2: 3.82486  Sterimol/B3: 3.87443
  Sterimol/B4: 7.67672  Sterimol/L: 13.6255 
 
 Surface and Volume Properties
  Accessible surface: 510.212  Positive charged surface: 407.681  Negative charged surface: 102.531  Volume: 269.5
  Hydrophobic surface: 312.784  Hydrophilic surface: 197.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.