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IBS-ZINC02269405

 MMsINC code: MMs01819654
Type: Neutral
Formula: C11H13NO4
SMILES:   O(CCNC(=O)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H13NO4/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.58459  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453294  Sterimol/B1: 2.54418  Sterimol/B2: 2.62265  Sterimol/B3: 4.02807
  Sterimol/B4: 4.78933  Sterimol/L: 15.7168 
 
 Surface and Volume Properties
  Accessible surface: 454.241  Positive charged surface: 286.175  Negative charged surface: 168.066  Volume: 209.25
  Hydrophobic surface: 299.052  Hydrophilic surface: 155.189
 
 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


MMs01819655
IBS-ZINC02269405