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ASINEX-ZINC02573369

 MMsINC code: MMs00275212
Type: Neutral
Formula: C12H15NO4
SMILES:   O=C1N(C(C(O)=O)C)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.02528  SlogP: 0.4906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217942  Sterimol/B1: 2.17152  Sterimol/B2: 3.72257  Sterimol/B3: 4.14454
  Sterimol/B4: 5.45013  Sterimol/L: 11.9498 
 
 Surface and Volume Properties
  Accessible surface: 398.375  Positive charged surface: 257.701  Negative charged surface: 140.674  Volume: 210
  Hydrophobic surface: 241.49  Hydrophilic surface: 156.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00275213
ASINEX-ZINC02573369