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MAYBRIDGE-ZINC00081208

 MMsINC code: MMs02128900
Type: Neutral
Formula: C11H13NO5
SMILES:   O(C)c1cc(C(O)=O)c(N(CC(O)=O)C)cc1
InChI:   InChI=1/C11H13NO5/c1-12(6-10(13)14)9-4-3-7(17-2)5-8(9)11(15)16/h3-5H,6H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -1.32791  SlogP: 0.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105872  Sterimol/B1: 2.25044  Sterimol/B2: 3.01862  Sterimol/B3: 4.9932
  Sterimol/B4: 6.34415  Sterimol/L: 13.8918 
 
 Surface and Volume Properties
  Accessible surface: 435.614  Positive charged surface: 315.711  Negative charged surface: 119.903  Volume: 213.75
  Hydrophobic surface: 251.999  Hydrophilic surface: 183.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02128901
MAYBRIDGE-ZINC00081208