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ASINEX-ZINC00198750

 MMsINC code: MMs00090830
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C)c1ccc(cc1)C1CNC(=O)C1C(O)=O
InChI:   InChI=1/C12H13NO4/c1-17-8-4-2-7(3-5-8)9-6-13-11(14)10(9)12(15)16/h2-5,9-10H,6H2,1H3,(H,13,14)(H,15,16)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.41858  SlogP: 0.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139132  Sterimol/B1: 3.52673  Sterimol/B2: 3.71685  Sterimol/B3: 3.72299
  Sterimol/B4: 4.38616  Sterimol/L: 13.6834 
 
 Surface and Volume Properties
  Accessible surface: 418.037  Positive charged surface: 286.118  Negative charged surface: 131.919  Volume: 211.375
  Hydrophobic surface: 261.046  Hydrophilic surface: 156.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00090831
ASINEX-ZINC00198750