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NCID-ZINC01760883

 MMsINC code: MMs02367195
Type: Neutral
Formula: C10H11NO4
SMILES:   Oc1c(NC(=O)C)c(ccc1C)C(O)=O
InChI:   InChI=1/C10H11NO4/c1-5-3-4-7(10(14)15)8(9(5)13)11-6(2)12/h3-4,13H,1-2H3,(H,11,12)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.36225  SlogP: 1.35722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528086  Sterimol/B1: 2.40359  Sterimol/B2: 2.60371  Sterimol/B3: 2.83864
  Sterimol/B4: 7.42506  Sterimol/L: 11.0897 
 
 Surface and Volume Properties
  Accessible surface: 393.831  Positive charged surface: 250.553  Negative charged surface: 143.278  Volume: 190.125
  Hydrophobic surface: 239.473  Hydrophilic surface: 154.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02367196
NCID-ZINC01760883