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CHEMBRIDGE-ZINC01837906

 MMsINC code: MMs00699027
Type: Neutral
Formula: C12H14N2O4
SMILES:   OC(=O)CNC(=O)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H14N2O4/c1-8-2-4-9(5-3-8)12(18)14-6-10(15)13-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.17334  SlogP: -0.07438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00759635  Sterimol/B1: 2.37781  Sterimol/B2: 2.51212  Sterimol/B3: 2.7905
  Sterimol/B4: 5.23012  Sterimol/L: 17.8483 
 
 Surface and Volume Properties
  Accessible surface: 493.072  Positive charged surface: 295.179  Negative charged surface: 197.893  Volume: 233.375
  Hydrophobic surface: 287.303  Hydrophilic surface: 205.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00699028
CHEMBRIDGE-ZINC01837906