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ACDBLOCKS-ZINC04234970

 MMsINC code: MMs00002272
Type: Ionized
Formula: C13H14NO4-
SMILES:   O(CC)c1cc(OCC)cc2[nH]c(cc12)C(=O)[O-]
InChI:   InChI=1/C13H15NO4/c1-3-17-8-5-10-9(12(6-8)18-4-2)7-11(14-10)13(15)16/h5-7,14H,3-4H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.258 g/mol  logS: -2.81273  SlogP: 1.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223774  Sterimol/B1: 2.39108  Sterimol/B2: 2.39394  Sterimol/B3: 3.55018
  Sterimol/B4: 8.16467  Sterimol/L: 14.6719 
 
 Surface and Volume Properties
  Accessible surface: 490.156  Positive charged surface: 303.708  Negative charged surface: 180.752  Volume: 231.75
  Hydrophobic surface: 318.399  Hydrophilic surface: 171.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00002271
ACDBLOCKS-ZINC04234970