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ASINEX-ZINC00208878

 MMsINC code: MMs00092715
Type: Neutral
Formula: C14H17NO4
SMILES:   O(C)c1cc(ccc1)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C14H17NO4/c1-19-12-4-2-3-11(9-12)13(16)15-7-5-10(6-8-15)14(17)18/h2-4,9-10H,5-8H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -1.7801  SlogP: 1.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941939  Sterimol/B1: 2.44016  Sterimol/B2: 3.17295  Sterimol/B3: 4.09958
  Sterimol/B4: 6.54465  Sterimol/L: 14.108 
 
 Surface and Volume Properties
  Accessible surface: 483.474  Positive charged surface: 338.534  Negative charged surface: 144.94  Volume: 248
  Hydrophobic surface: 349.472  Hydrophilic surface: 134.002
 
 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


MMs00092716
ASINEX-ZINC00208878