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ACROSORGANICS-ZINC02558033

 MMsINC code: MMs00014251
Type: Neutral
Formula: C10H11NO4
SMILES:   OC(=O)c1ccc(cc1)C(N)(C(O)=O)C
InChI:   InChI=1/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.34225  SlogP: 0.9548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107242  Sterimol/B1: 2.27926  Sterimol/B2: 2.48215  Sterimol/B3: 4.67236
  Sterimol/B4: 5.18345  Sterimol/L: 12.3488 
 
 Surface and Volume Properties
  Accessible surface: 393.13  Positive charged surface: 224.36  Negative charged surface: 168.77  Volume: 187.375
  Hydrophobic surface: 154.977  Hydrophilic surface: 238.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00014252
ACROSORGANICS-ZINC02558033