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PUBCHEM-ZINC05578092

 MMsINC code: MMs03312667
Type: Neutral
Formula: C10H10O7
SMILES:   o1cc(cc1C)C(OC(CC(O)=O)C(O)=O)=O
InChI:   InChI=1/C10H10O7/c1-5-2-6(4-16-5)10(15)17-7(9(13)14)3-8(11)12/h2,4,7H,3H2,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.03583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.183 g/mol  logS: -1.55225  SlogP: 0.67272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680333  Sterimol/B1: 3.1245  Sterimol/B2: 3.52761  Sterimol/B3: 4.81329
  Sterimol/B4: 4.90808  Sterimol/L: 12.9949 
 
 Surface and Volume Properties
  Accessible surface: 447.783  Positive charged surface: 234.067  Negative charged surface: 213.716  Volume: 202.625
  Hydrophobic surface: 230.022  Hydrophilic surface: 217.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03312668
PUBCHEM-ZINC05578092