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CHEMBRIDGE-ZINC04844621

 MMsINC code: MMs00801000
Type: Neutral
Formula: C21H20N2O5
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)\C=C\c1ccccc1)/C(=O)NCC(O)=O
InChI:   InChI=1/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/b12-9+,18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.59489  SlogP: 2.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474469  Sterimol/B1: 2.38529  Sterimol/B2: 4.01681  Sterimol/B3: 5.79238
  Sterimol/B4: 6.57461  Sterimol/L: 20.5161 
 
 Surface and Volume Properties
  Accessible surface: 663.946  Positive charged surface: 396.354  Negative charged surface: 267.593  Volume: 358.375
  Hydrophobic surface: 484.213  Hydrophilic surface: 179.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00801001
CHEMBRIDGE-ZINC04844621