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NCID-ZINC05850391

 MMsINC code: MMs02507730
Type: Neutral
Formula: C21H33BrN2O6
SMILES:   BrCCCCCCCCCCC(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)=O
InChI:   InChI=1/C21H33BrN2O6/c1-15-13-24(21(28)23-20(15)27)18-12-16(25)17(30-18)14-29-19(26)10-8-6-4-2-3-5-7-9-11-22/h13,16-18,25H,2-12,14H2,1H3,(H,23,27,28)/t16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.407 g/mol  logS: -5.06048  SlogP: 3.3669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0210367  Sterimol/B1: 2.29894  Sterimol/B2: 2.32366  Sterimol/B3: 5.14739
  Sterimol/B4: 9.03186  Sterimol/L: 26.5527 
 
 Surface and Volume Properties
  Accessible surface: 828.29  Positive charged surface: 550.327  Negative charged surface: 277.962  Volume: 432.625
  Hydrophobic surface: 538.79  Hydrophilic surface: 289.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.