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NANOSIN-ZINC04745853

 MMsINC code: MMs02210896
Type: Neutral
Formula: C15H14O6
SMILES:   o1c(C)c(cc1C(O)=O)CC(=O)c1ccc(OC)cc1O
InChI:   InChI=1/C15H14O6/c1-8-9(6-14(21-8)15(18)19)5-12(16)11-4-3-10(20-2)7-13(11)17/h3-4,6-7,17H,5H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.271 g/mol  logS: -3.24195  SlogP: 2.42579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916524  Sterimol/B1: 2.39866  Sterimol/B2: 2.47171  Sterimol/B3: 5.05066
  Sterimol/B4: 6.24172  Sterimol/L: 17.6284 
 
 Surface and Volume Properties
  Accessible surface: 519.592  Positive charged surface: 329.158  Negative charged surface: 190.435  Volume: 261.875
  Hydrophobic surface: 333.439  Hydrophilic surface: 186.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02210897
NANOSIN-ZINC04745853