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PUBCHEM-ZINC06155724

 MMsINC code: MMs03567605
Type: Neutral
Formula: C21H24BrNO3
SMILES:   Brc1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C21H24BrNO3/c1-2-26-19-11-7-16(8-12-19)20(15-5-9-18(22)10-6-15)23-13-3-4-17(14-23)21(24)25/h5-12,17,20H,2-4,13-14H2,1H3,(H,24,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.331 g/mol  logS: -4.79691  SlogP: 4.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15233  Sterimol/B1: 3.58385  Sterimol/B2: 4.92829  Sterimol/B3: 6.9195
  Sterimol/B4: 8.84141  Sterimol/L: 14.9599 
 
 Surface and Volume Properties
  Accessible surface: 652.723  Positive charged surface: 383.912  Negative charged surface: 268.811  Volume: 369.25
  Hydrophobic surface: 533.231  Hydrophilic surface: 119.492
 
 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.