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PUBCHEM-ZINC00511410

 MMsINC code: MMs02696062
Type: Neutral
Formula: C16H18N2O4
SMILES:   o1cccc1C(=O)NNC(=O)COc1ccccc1C(C)C
InChI:   InChI=1/C16H18N2O4/c1-11(2)12-6-3-4-7-13(12)22-10-15(19)17-18-16(20)14-8-5-9-21-14/h3-9,11H,10H2,1-2H3,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -4.6027  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023048  Sterimol/B1: 2.37267  Sterimol/B2: 2.57095  Sterimol/B3: 4.87651
  Sterimol/B4: 7.39094  Sterimol/L: 18.123 
 
 Surface and Volume Properties
  Accessible surface: 581.232  Positive charged surface: 334.571  Negative charged surface: 246.661  Volume: 290.375
  Hydrophobic surface: 417.973  Hydrophilic surface: 163.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.