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PUBCHEM-ZINC05998553

 MMsINC code: MMs03482575
Type: Neutral
Formula: C12H10O7
SMILES:   O1C=2C(C=C(C(O)C(O)=O)C(=O)C=2OC)=CC=C1O
InChI:   InChI=1/C12H10O7/c1-18-11-8(14)6(9(15)12(16)17)4-5-2-3-7(13)19-10(5)11/h2-4,9,13,15H,1H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=90.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.205 g/mol  logS: -2.2784  SlogP: 0.155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863311  Sterimol/B1: 2.53586  Sterimol/B2: 3.58933  Sterimol/B3: 3.80716
  Sterimol/B4: 7.36575  Sterimol/L: 12.6783 
 
 Surface and Volume Properties
  Accessible surface: 432.646  Positive charged surface: 261.377  Negative charged surface: 165.587  Volume: 217.5
  Hydrophobic surface: 221.303  Hydrophilic surface: 211.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03482576
PUBCHEM-ZINC05998553