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PUBCHEM-ZINC06116592

 MMsINC code: MMs03545564
Type: Neutral
Formula: C12H12N2O4
SMILES:   o1nc(O)c(CC(N)C(O)=O)c1-c1ccccc1
InChI:   InChI=1/C12H12N2O4/c13-9(12(16)17)6-8-10(18-14-11(8)15)7-4-2-1-3-5-7/h1-5,9H,6,13H2,(H,14,15)(H,16,17)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.09795  SlogP: 1.00157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15507  Sterimol/B1: 3.24929  Sterimol/B2: 3.51121  Sterimol/B3: 5.06069
  Sterimol/B4: 5.71445  Sterimol/L: 11.332 
 
 Surface and Volume Properties
  Accessible surface: 434.484  Positive charged surface: 237.791  Negative charged surface: 196.692  Volume: 220
  Hydrophobic surface: 220.623  Hydrophilic surface: 213.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.