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CHEMBLOCK-ZINC04788889

 MMsINC code: MMs00580570
Type: Neutral
Formula: C18H20N2O4
SMILES:   O=C1N(CCC1)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C18H20N2O4/c21-16-6-3-11-20(16)13-9-7-12(8-10-13)19-17(22)14-4-1-2-5-15(14)18(23)24/h1-2,7-10,14-15H,3-6,11H2,(H,19,22)(H,23,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -1.8429  SlogP: 2.4189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516993  Sterimol/B1: 2.82112  Sterimol/B2: 3.92053  Sterimol/B3: 4.14732
  Sterimol/B4: 5.0939  Sterimol/L: 17.4366 
 
 Surface and Volume Properties
  Accessible surface: 563.76  Positive charged surface: 374.16  Negative charged surface: 189.6  Volume: 308.25
  Hydrophobic surface: 395.693  Hydrophilic surface: 168.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00580571
CHEMBLOCK-ZINC04788889