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ENAMINE-ZINC03449421

 MMsINC code: MMs01449504
Type: Neutral
Formula: C15H25BrNO3+
SMILES:   Brc1cc(OCC(O)C[NH2+]CCCOC(C)C)ccc1
InChI:   InChI=1/C15H24BrNO3/c1-12(2)19-8-4-7-17-10-14(18)11-20-15-6-3-5-13(16)9-15/h3,5-6,9,12,14,17-18H,4,7-8,10-11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.273 g/mol  logS: -3.06449  SlogP: 1.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259767  Sterimol/B1: 2.32772  Sterimol/B2: 4.37559  Sterimol/B3: 4.71385
  Sterimol/B4: 4.76293  Sterimol/L: 20.8966 
 
 Surface and Volume Properties
  Accessible surface: 634.958  Positive charged surface: 417.53  Negative charged surface: 217.428  Volume: 318.5
  Hydrophobic surface: 524.69  Hydrophilic surface: 110.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01449505
ENAMINE-ZINC03449421