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ENAMINE-ZINC04979885

 MMsINC code: MMs01571729
Type: Neutral
Formula: C18H24BrNO4
SMILES:   Brc1ccc(OCC(OCC(=O)NC2CCCC(C)C2C)=O)cc1
InChI:   InChI=1/C18H24BrNO4/c1-12-4-3-5-16(13(12)2)20-17(21)10-24-18(22)11-23-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.297 g/mol  logS: -5.29452  SlogP: 3.312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0247624  Sterimol/B1: 2.38392  Sterimol/B2: 3.10649  Sterimol/B3: 4.59531
  Sterimol/B4: 4.73551  Sterimol/L: 22.0466 
 
 Surface and Volume Properties
  Accessible surface: 651.242  Positive charged surface: 380.47  Negative charged surface: 270.772  Volume: 345.125
  Hydrophobic surface: 521.872  Hydrophilic surface: 129.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.