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ASINEX-ZINC00053327

 MMsINC code: MMs00065808
Type: Neutral
Formula: C13H17NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)C)CC(O)=O
InChI:   InChI=1/C13H17NO4/c1-3-18-11-6-4-10(5-7-11)12(8-13(16)17)14-9(2)15/h4-7,12H,3,8H2,1-2H3,(H,14,15)(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.79372  SlogP: 1.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829338  Sterimol/B1: 3.68524  Sterimol/B2: 3.69132  Sterimol/B3: 4.96098
  Sterimol/B4: 5.20043  Sterimol/L: 14.8195 
 
 Surface and Volume Properties
  Accessible surface: 504.17  Positive charged surface: 318.686  Negative charged surface: 185.483  Volume: 243
  Hydrophobic surface: 344.2  Hydrophilic surface: 159.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00065809
ASINEX-ZINC00053327