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CHEMSTAR-ZINC02795035

 MMsINC code: MMs01082362
Type: Neutral
Formula: C21H20N2O5
SMILES:   O1CCCC1CNC(=O)\C(=C\c1oc(cc1)-c1cccc(C(O)=O)c1C)\C#N
InChI:   InChI=1/C21H20N2O5/c1-13-17(5-2-6-18(13)21(25)26)19-8-7-15(28-19)10-14(11-22)20(24)23-12-16-4-3-9-27-16/h2,5-8,10,16H,3-4,9,12H2,1H3,(H,23,24)(H,25,26)/b14-10+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -5.70888  SlogP: 3.1554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472576  Sterimol/B1: 2.31235  Sterimol/B2: 4.89102  Sterimol/B3: 5.35741
  Sterimol/B4: 6.89538  Sterimol/L: 18.3169 
 
 Surface and Volume Properties
  Accessible surface: 651.375  Positive charged surface: 412.013  Negative charged surface: 239.363  Volume: 357.25
  Hydrophobic surface: 469.567  Hydrophilic surface: 181.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01082363
CHEMSTAR-ZINC02795035