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PUBCHEM-ZINC06073431

 MMsINC code: MMs03526183
Type: Neutral
Formula: C17H21Br2NO4
SMILES:   BrC1C2C3C(C(C2)C1Br)C(=O)N(CC(OC1CCCCC1)=O)C3=O
InChI:   InChI=1/C17H21Br2NO4/c18-14-9-6-10(15(14)19)13-12(9)16(22)20(17(13)23)7-11(21)24-8-4-2-1-3-5-8/h8-10,12-15H,1-7H2/t9-,10+,12-,13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=127.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.166 g/mol  logS: -4.42471  SlogP: 3.48  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816691  Sterimol/B1: 4.04856  Sterimol/B2: 4.13726  Sterimol/B3: 4.50798
  Sterimol/B4: 5.46783  Sterimol/L: 15.5822 
 
 Surface and Volume Properties
  Accessible surface: 598.681  Positive charged surface: 327.06  Negative charged surface: 271.621  Volume: 341.125
  Hydrophobic surface: 355.277  Hydrophilic surface: 243.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.