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CHEMBRIDGE-ZINC02773411

 MMsINC code: MMs00716191
Type: Neutral
Formula: C18H23BrN2O5
SMILES:   Brc1cc(cc(OC)c1OCCCC)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C18H23BrN2O5/c1-5-6-7-26-16-12(19)8-11(9-13(16)24-3)15-14(17(22)25-4)10(2)20-18(23)21-15/h8-9,14-15H,2,5-7H2,1,3-4H3,(H2,20,21,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.295 g/mol  logS: -4.48285  SlogP: 3.3889  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960953  Sterimol/B1: 3.50513  Sterimol/B2: 3.90196  Sterimol/B3: 5.42258
  Sterimol/B4: 6.8323  Sterimol/L: 18.0652 
 
 Surface and Volume Properties
  Accessible surface: 660.753  Positive charged surface: 447.442  Negative charged surface: 213.311  Volume: 361.5
  Hydrophobic surface: 486.06  Hydrophilic surface: 174.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.