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IBS-ZINC06645558

 MMsINC code: MMs01959045
Type: Neutral
Formula: C18H20N2O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(C(C)C)C(O)=O)C(=O)c1c2)CC
InChI:   InChI=1/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -3.22967  SlogP: 1.5472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447455  Sterimol/B1: 2.31644  Sterimol/B2: 3.18619  Sterimol/B3: 3.82342
  Sterimol/B4: 8.45936  Sterimol/L: 16.1554 
 
 Surface and Volume Properties
  Accessible surface: 584.499  Positive charged surface: 386.603  Negative charged surface: 197.897  Volume: 324.5
  Hydrophobic surface: 332.117  Hydrophilic surface: 252.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01959046
IBS-ZINC06645558