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ASINEX-ZINC00053378

 MMsINC code: MMs00065844
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C)c1ccc(cc1C)C(NC(=O)C)CC(O)=O
InChI:   InChI=1/C13H17NO4/c1-8-6-10(4-5-12(8)18-3)11(7-13(16)17)14-9(2)15/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.62698  SlogP: 1.75102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165807  Sterimol/B1: 2.38294  Sterimol/B2: 4.35984  Sterimol/B3: 5.50135
  Sterimol/B4: 5.79217  Sterimol/L: 13.3513 
 
 Surface and Volume Properties
  Accessible surface: 483.456  Positive charged surface: 330.802  Negative charged surface: 152.654  Volume: 241.125
  Hydrophobic surface: 354.158  Hydrophilic surface: 129.298
 
 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


MMs00065845
ASINEX-ZINC00053378