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MICROSOURCE-ZINC03197528

 MMsINC code: MMs02188005
Type: Ionized
Formula: C11H10O7-2
SMILES:   Oc1ccc(cc1)CC(O)(C(O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/p-2/t8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.194 g/mol  logS: -1.16546  SlogP: -3.47353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888498  Sterimol/B1: 2.6327  Sterimol/B2: 3.30019  Sterimol/B3: 4.48967
  Sterimol/B4: 4.8206  Sterimol/L: 13.2786 
 
 Surface and Volume Properties
  Accessible surface: 417.412  Positive charged surface: 186.99  Negative charged surface: 230.421  Volume: 209.75
  Hydrophobic surface: 177.51  Hydrophilic surface: 239.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02188004
MICROSOURCE-ZINC03197528