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ENAMINE-ZINC06550211

 MMsINC code: MMs01670991
Type: Neutral
Formula: C11H13NO4
SMILES:   OCc1ccc(cc1)C(=O)NCCC(O)=O
InChI:   InChI=1/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.17979  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162612  Sterimol/B1: 2.31216  Sterimol/B2: 2.93293  Sterimol/B3: 2.98324
  Sterimol/B4: 4.83268  Sterimol/L: 16.155 
 
 Surface and Volume Properties
  Accessible surface: 446.726  Positive charged surface: 279.414  Negative charged surface: 167.312  Volume: 205.875
  Hydrophobic surface: 242.386  Hydrophilic surface: 204.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01670992
ENAMINE-ZINC06550211