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CHEMBRIDGE-ZINC02505831

 MMsINC code: MMs00712056
Type: Neutral
Formula: C11H11NO5
SMILES:   O(C(=O)c1ccc(NC(=O)C(O)=O)cc1)CC
InChI:   InChI=1/C11H11NO5/c1-2-17-11(16)7-3-5-8(6-4-7)12-9(13)10(14)15/h3-6H,2H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.211 g/mol  logS: -2.29175  SlogP: 0.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139346  Sterimol/B1: 2.41057  Sterimol/B2: 2.62683  Sterimol/B3: 3.03555
  Sterimol/B4: 4.72222  Sterimol/L: 16.7817 
 
 Surface and Volume Properties
  Accessible surface: 458.121  Positive charged surface: 270.323  Negative charged surface: 187.798  Volume: 208.125
  Hydrophobic surface: 243.063  Hydrophilic surface: 215.058
 
 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


MMs00712057
CHEMBRIDGE-ZINC02505831