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CHEMBLOCK-ZINC00093096

 MMsINC code: MMs00496665
Type: Neutral
Formula: C10H11NO4
SMILES:   O(CC(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.64055  SlogP: 1.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157366  Sterimol/B1: 2.39261  Sterimol/B2: 2.6733  Sterimol/B3: 3.58591
  Sterimol/B4: 4.11303  Sterimol/L: 15.4097 
 
 Surface and Volume Properties
  Accessible surface: 420.397  Positive charged surface: 250.262  Negative charged surface: 170.136  Volume: 189.75
  Hydrophobic surface: 256.378  Hydrophilic surface: 164.019
 
 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


MMs00496666
CHEMBLOCK-ZINC00093096