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NCID-ZINC04962337

 MMsINC code: MMs02419022
Type: Neutral
Formula: C13H18O6
SMILES:   O1C(CO)(C(O)C(O)C1CO)c1ccc(OC)cc1
InChI:   InChI=1/C13H18O6/c1-18-9-4-2-8(3-5-9)13(7-15)12(17)11(16)10(6-14)19-13/h2-5,10-12,14-17H,6-7H2,1H3/t10-,11+,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.281 g/mol  logS: -0.89014  SlogP: -0.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16691  Sterimol/B1: 2.79954  Sterimol/B2: 3.97291  Sterimol/B3: 4.36199
  Sterimol/B4: 5.58292  Sterimol/L: 14.0345 
 
 Surface and Volume Properties
  Accessible surface: 481.869  Positive charged surface: 374.003  Negative charged surface: 107.866  Volume: 246.5
  Hydrophobic surface: 306.133  Hydrophilic surface: 175.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.