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IFLAB-ZINC04371972

 MMsINC code: MMs02048704
Type: Neutral
Formula: C10H11NO4
SMILES:   OC(=O)c1ccc(NCCC(O)=O)cc1
InChI:   InChI=1/C10H11NO4/c12-9(13)5-6-11-8-3-1-7(2-4-8)10(14)15/h1-4,11H,5-6H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.0285  SlogP: 1.2714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103138  Sterimol/B1: 2.37484  Sterimol/B2: 2.37598  Sterimol/B3: 2.82456
  Sterimol/B4: 4.87599  Sterimol/L: 14.8046 
 
 Surface and Volume Properties
  Accessible surface: 413.616  Positive charged surface: 246.535  Negative charged surface: 167.081  Volume: 189.75
  Hydrophobic surface: 202.209  Hydrophilic surface: 211.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02048705
IFLAB-ZINC04371972