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IBS-ZINC00541241

 MMsINC code: MMs01750965
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(C)c1ccc(NC(=O)NC(C(OC)=O)C)cc1
InChI:   InChI=1/C12H16N2O4/c1-8(11(15)18-3)13-12(16)14-9-4-6-10(17-2)7-5-9/h4-8H,1-3H3,(H2,13,14,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -2.21395  SlogP: 1.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443096  Sterimol/B1: 1.969  Sterimol/B2: 3.24328  Sterimol/B3: 4.31186
  Sterimol/B4: 5.04124  Sterimol/L: 18.0289 
 
 Surface and Volume Properties
  Accessible surface: 500.151  Positive charged surface: 365.539  Negative charged surface: 134.612  Volume: 238.125
  Hydrophobic surface: 377.91  Hydrophilic surface: 122.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.