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PUBCHEM-ZINC02905893

 MMsINC code: MMs02957216
Type: Neutral
Formula: C21H21BrN2O5
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCC(O)=O
InChI:   InChI=1/C21H21BrN2O5/c1-29-17-10-4-14(5-11-17)13-18(21(28)23-12-2-3-19(25)26)24-20(27)15-6-8-16(22)9-7-15/h4-11,13H,2-3,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.312 g/mol  logS: -5.26315  SlogP: 3.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329115  Sterimol/B1: 3.12212  Sterimol/B2: 3.73007  Sterimol/B3: 4.06023
  Sterimol/B4: 9.91621  Sterimol/L: 20.2003 
 
 Surface and Volume Properties
  Accessible surface: 700.795  Positive charged surface: 385.955  Negative charged surface: 314.84  Volume: 389
  Hydrophobic surface: 530.191  Hydrophilic surface: 170.604
 
 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


MMs02957217
PUBCHEM-ZINC02905893