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NCID-ZINC01629843

 MMsINC code: MMs02275226
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)=115.543 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: 0.135961  Sterimol/B1: 3.0974  Sterimol/B2: 3.7247  Sterimol/B3: 4.11126
  Sterimol/B4: 8.02964  Sterimol/L: 13.3716 
 
 Surface and Volume Properties
  Accessible surface: 501.589  Positive charged surface: 400.933  Negative charged surface: 100.656  Volume: 272.625
  Hydrophobic surface: 307.03  Hydrophilic surface: 194.559
 
 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.