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PUBCHEM-ZINC03156306

 MMsINC code: MMs03002518
Type: Neutral
Formula: C13H16N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C)C
InChI:   InChI=1/C13H16N2O4/c1-8(11(16)15-9(2)13(18)19)14-12(17)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -2.35384  SlogP: 0.3942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539073  Sterimol/B1: 2.21517  Sterimol/B2: 2.50364  Sterimol/B3: 4.37102
  Sterimol/B4: 6.02611  Sterimol/L: 16.5678 
 
 Surface and Volume Properties
  Accessible surface: 509.217  Positive charged surface: 294.836  Negative charged surface: 214.381  Volume: 248.25
  Hydrophobic surface: 309.832  Hydrophilic surface: 199.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03002519
PUBCHEM-ZINC03156306