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CHEMDIV-ZINC00174001

 MMsINC code: MMs00835562
Type: Neutral
Formula: C13H16N2O4
SMILES:   OC(=O)CCC(=O)Nc1ccc(N(C(=O)C)C)cc1
InChI:   InChI=1/C13H16N2O4/c1-9(16)15(2)11-5-3-10(4-6-11)14-12(17)7-8-13(18)19/h3-6H,7-8H2,1-2H3,(H,14,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.45011  SlogP: 1.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047775  Sterimol/B1: 2.57767  Sterimol/B2: 2.8743  Sterimol/B3: 4.68938
  Sterimol/B4: 4.88188  Sterimol/L: 17.4081 
 
 Surface and Volume Properties
  Accessible surface: 510.822  Positive charged surface: 334.079  Negative charged surface: 176.744  Volume: 248.25
  Hydrophobic surface: 332.872  Hydrophilic surface: 177.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00835563
CHEMDIV-ZINC00174001