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PUBCHEM-ZINC06505636

 MMsINC code: MMs03774749
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)=46.5045 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: 0.168569  Sterimol/B1: 2.45048  Sterimol/B2: 3.94474  Sterimol/B3: 5.67688
  Sterimol/B4: 5.86191  Sterimol/L: 13.3525 
 
 Surface and Volume Properties
  Accessible surface: 463.221  Positive charged surface: 273.707  Negative charged surface: 189.514  Volume: 238.25
  Hydrophobic surface: 209.217  Hydrophilic surface: 254.004
 
 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:


MMs03774748
PUBCHEM-ZINC06505636