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ASINEX-ZINC04672689

 MMsINC code: MMs00358970
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CN(C(=O)C)c1ccc(cc1C)C
InChI:   InChI=1/C12H15NO3/c1-8-4-5-11(9(2)6-8)13(10(3)14)7-12(15)16/h4-6H,7H2,1-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.11857  SlogP: 1.74094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282073  Sterimol/B1: 3.4458  Sterimol/B2: 3.95693  Sterimol/B3: 4.55684
  Sterimol/B4: 5.18457  Sterimol/L: 11.8058 
 
 Surface and Volume Properties
  Accessible surface: 432.45  Positive charged surface: 260.128  Negative charged surface: 172.322  Volume: 219.75
  Hydrophobic surface: 311.881  Hydrophilic surface: 120.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00358971
ASINEX-ZINC04672689