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CHEMBRIDGE-ZINC04818928

 MMsINC code: MMs00790906
Type: Neutral
Formula: C12H13NO4
SMILES:   OC(C)c1cc(NC(=O)\C=C\C(O)=O)ccc1
InChI:   InChI=1/C12H13NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-8,14H,1H3,(H,13,15)(H,16,17)/b6-5+/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.18686  SlogP: 1.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382631  Sterimol/B1: 2.04159  Sterimol/B2: 2.20977  Sterimol/B3: 3.94921
  Sterimol/B4: 5.80981  Sterimol/L: 15.7904 
 
 Surface and Volume Properties
  Accessible surface: 462.425  Positive charged surface: 260  Negative charged surface: 202.425  Volume: 220.625
  Hydrophobic surface: 246.218  Hydrophilic surface: 216.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00790907
CHEMBRIDGE-ZINC04818928