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IFLAB-ZINC02456253

 MMsINC code: MMs01989526
Type: Neutral
Formula: C14H16N2O4
SMILES:   OC(=O)C(=O)N1CCN(CC1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C14H16N2O4/c1-10-3-2-4-11(9-10)12(17)15-5-7-16(8-6-15)13(18)14(19)20/h2-4,9H,5-8H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.1102  SlogP: 0.36402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866387  Sterimol/B1: 2.30838  Sterimol/B2: 2.61878  Sterimol/B3: 4.13756
  Sterimol/B4: 7.10241  Sterimol/L: 13.7277 
 
 Surface and Volume Properties
  Accessible surface: 488.733  Positive charged surface: 310.769  Negative charged surface: 177.964  Volume: 252.5
  Hydrophobic surface: 324.712  Hydrophilic surface: 164.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01989527
IFLAB-ZINC02456253