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NCID-ZINC05850360

 MMsINC code: MMs02507728
Type: Neutral
Formula: C22H35BrN2O6
SMILES:   BrCCCCCCCCCCCC(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)=O
InChI:   InChI=1/C22H35BrN2O6/c1-16-14-25(22(29)24-21(16)28)19-13-17(26)18(31-19)15-30-20(27)11-9-7-5-3-2-4-6-8-10-12-23/h14,17-19,26H,2-13,15H2,1H3,(H,24,28,29)/t17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.434 g/mol  logS: -5.5757  SlogP: 3.757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164006  Sterimol/B1: 2.11086  Sterimol/B2: 2.89837  Sterimol/B3: 4.08054
  Sterimol/B4: 9.17143  Sterimol/L: 27.5513 
 
 Surface and Volume Properties
  Accessible surface: 853.83  Positive charged surface: 580.846  Negative charged surface: 272.984  Volume: 450.75
  Hydrophobic surface: 564.784  Hydrophilic surface: 289.046
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.