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PUBCHEM-ZINC06505638

 MMsINC code: MMs03774753
Type: Ionized
Formula: C12H14NO7-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-16H,5H2,(H,18,19)/p-1/t7-,8+,9+,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.244 g/mol  logS: 0.34022  SlogP: -3.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147102  Sterimol/B1: 2.16188  Sterimol/B2: 2.91251  Sterimol/B3: 4.72185
  Sterimol/B4: 6.97133  Sterimol/L: 12.8346 
 
 Surface and Volume Properties
  Accessible surface: 450.077  Positive charged surface: 256.522  Negative charged surface: 193.555  Volume: 240
  Hydrophobic surface: 206.055  Hydrophilic surface: 244.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 1
  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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Parent related molecule:


MMs03774752
PUBCHEM-ZINC06505638