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MAYBRIDGE-ZINC00163956

 MMsINC code: MMs02144667
Type: Neutral
Formula: C10H11NO5
SMILES:   O(C)c1cccc(O)c1C(=O)NCC(O)=O
InChI:   InChI=1/C10H11NO5/c1-16-7-4-2-3-6(12)9(7)10(15)11-5-8(13)14/h2-4,12H,5H2,1H3,(H,11,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -1.21528  SlogP: 0.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830107  Sterimol/B1: 2.46196  Sterimol/B2: 3.53277  Sterimol/B3: 3.84534
  Sterimol/B4: 7.49664  Sterimol/L: 12.8824 
 
 Surface and Volume Properties
  Accessible surface: 436.779  Positive charged surface: 284.63  Negative charged surface: 152.15  Volume: 198.125
  Hydrophobic surface: 241.985  Hydrophilic surface: 194.794
 
 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


MMs02144668
MAYBRIDGE-ZINC00163956