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PUBCHEM-ZINC02069570

 MMsINC code: MMs02869004
Type: Neutral
Formula: C11H13NO4
SMILES:   O(CC(=O)Nc1ccc(cc1)C(O)=O)CC
InChI:   InChI=1/C11H13NO4/c1-2-16-7-10(13)12-9-5-3-8(4-6-9)11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -2.02622  SlogP: 1.3598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189017  Sterimol/B1: 2.53296  Sterimol/B2: 2.54303  Sterimol/B3: 3.22277
  Sterimol/B4: 5.2863  Sterimol/L: 16.0557 
 
 Surface and Volume Properties
  Accessible surface: 459.856  Positive charged surface: 300.107  Negative charged surface: 159.749  Volume: 208.25
  Hydrophobic surface: 283.559  Hydrophilic surface: 176.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02869005
PUBCHEM-ZINC02069570