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IBS-ZINC05426503

 MMsINC code: MMs01946355
Type: Neutral
Formula: C16H20N2O4
SMILES:   OC(C(NC(=O)CCCc1c2c([nH]c1)cccc2)C(O)=O)C
InChI:   InChI=1/C16H20N2O4/c1-10(19)15(16(21)22)18-14(20)8-4-5-11-9-17-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,15,17,19H,4-5,8H2,1H3,(H,18,20)(H,21,22)/t10-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.08658  SlogP: 1.44077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482613  Sterimol/B1: 2.54542  Sterimol/B2: 2.69055  Sterimol/B3: 3.76027
  Sterimol/B4: 6.64032  Sterimol/L: 17.0419 
 
 Surface and Volume Properties
  Accessible surface: 558.719  Positive charged surface: 359.769  Negative charged surface: 194.771  Volume: 289.875
  Hydrophobic surface: 339.701  Hydrophilic surface: 219.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01946356
IBS-ZINC05426503