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NCID-ZINC01686602

 MMsINC code: MMs02319484
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)=121.071 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: 0.204505  Sterimol/B1: 3.42466  Sterimol/B2: 3.81509  Sterimol/B3: 4.94897
  Sterimol/B4: 5.78357  Sterimol/L: 13.9397 
 
 Surface and Volume Properties
  Accessible surface: 486.174  Positive charged surface: 365.822  Negative charged surface: 120.351  Volume: 246.625
  Hydrophobic surface: 301.311  Hydrophilic surface: 184.863
 
 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


MMs02319485
NCID-ZINC01686602