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PUBCHEM-ZINC02028699

 MMsINC code: MMs02858221
Type: Neutral
Formula: C13H15NO6
SMILES:   O(C(=O)C(C(OCC)=O)c1ncccc1C(O)=O)CC
InChI:   InChI=1/C13H15NO6/c1-3-19-12(17)9(13(18)20-4-2)10-8(11(15)16)6-5-7-14-10/h5-7,9H,3-4H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.264 g/mol  logS: -1.62941  SlogP: 0.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213166  Sterimol/B1: 2.40464  Sterimol/B2: 4.75806  Sterimol/B3: 5.03398
  Sterimol/B4: 7.7995  Sterimol/L: 12.5188 
 
 Surface and Volume Properties
  Accessible surface: 516.327  Positive charged surface: 348.751  Negative charged surface: 167.576  Volume: 252.125
  Hydrophobic surface: 326.862  Hydrophilic surface: 189.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02858222
PUBCHEM-ZINC02028699