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PUBCHEM-ZINC06070968

 MMsINC code: MMs03523798
Type: Neutral
Formula: C13H16O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1)C
InChI:   InChI=1/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.264 g/mol  logS: -1.46961  SlogP: -0.73398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571933  Sterimol/B1: 2.69462  Sterimol/B2: 3.6354  Sterimol/B3: 4.62754
  Sterimol/B4: 5.72692  Sterimol/L: 13.7442 
 
 Surface and Volume Properties
  Accessible surface: 494.062  Positive charged surface: 302.924  Negative charged surface: 191.138  Volume: 245.875
  Hydrophobic surface: 277.938  Hydrophilic surface: 216.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03523799
PUBCHEM-ZINC06070968