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ASINEX-ZINC00194858

 MMsINC code: MMs00089605
Type: Neutral
Formula: C14H17NO4
SMILES:   O(C(C)C)c1ccc(N2CC(CC2=O)C(O)=O)cc1
InChI:   InChI=1/C14H17NO4/c1-9(2)19-12-5-3-11(4-6-12)15-8-10(14(17)18)7-13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.293 g/mol  logS: -1.96886  SlogP: 1.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379302  Sterimol/B1: 2.13797  Sterimol/B2: 3.01972  Sterimol/B3: 4.44517
  Sterimol/B4: 5.37757  Sterimol/L: 16.0955 
 
 Surface and Volume Properties
  Accessible surface: 492.92  Positive charged surface: 315.487  Negative charged surface: 177.433  Volume: 249.625
  Hydrophobic surface: 316.49  Hydrophilic surface: 176.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00089606
ASINEX-ZINC00194858