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ASINEX-ZINC00489429

 MMsINC code: MMs00137186
Type: Neutral
Formula: C12H13NO4
SMILES:   O(C)c1c2c(n(C)c(c2)C(O)=O)c(OC)cc1
InChI:   InChI=1/C12H13NO4/c1-13-8(12(14)15)6-7-9(16-2)4-5-10(17-3)11(7)13/h4-6H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.79187  SlogP: 2.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221119  Sterimol/B1: 2.38382  Sterimol/B2: 2.51352  Sterimol/B3: 5.10649
  Sterimol/B4: 6.00627  Sterimol/L: 12.2304 
 
 Surface and Volume Properties
  Accessible surface: 439.474  Positive charged surface: 331.208  Negative charged surface: 102.702  Volume: 218.875
  Hydrophobic surface: 334.962  Hydrophilic surface: 104.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00137187
ASINEX-ZINC00489429