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NCID-ZINC01665946

 MMsINC code: MMs02302070
Type: Neutral
Formula: C12H16N2O4
SMILES:   O(C(=O)NC)c1cc(C)c(OC(=O)NC)cc1C
InChI:   InChI=1/C12H16N2O4/c1-7-5-10(18-12(16)14-4)8(2)6-9(7)17-11(15)13-3/h5-6H,1-4H3,(H,13,15)(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -2.08058  SlogP: 1.73984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395415  Sterimol/B1: 2.35615  Sterimol/B2: 2.71405  Sterimol/B3: 2.93631
  Sterimol/B4: 7.1388  Sterimol/L: 16.7212 
 
 Surface and Volume Properties
  Accessible surface: 494.256  Positive charged surface: 367.944  Negative charged surface: 126.311  Volume: 239.125
  Hydrophobic surface: 376.17  Hydrophilic surface: 118.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.