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ENAMINE-ZINC00151984

 MMsINC code: MMs01225748
Type: Tautomer
Formula: C13H18BrNO3
SMILES:   Brc1ccc(OCC(O)CN2CCOCC2)cc1
InChI:   InChI=1/C13H18BrNO3/c14-11-1-3-13(4-2-11)18-10-12(16)9-15-5-7-17-8-6-15/h1-4,12,16H,5-10H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.195 g/mol  logS: -2.51248  SlogP: 1.521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047578  Sterimol/B1: 2.47123  Sterimol/B2: 3.20319  Sterimol/B3: 3.76468
  Sterimol/B4: 4.99381  Sterimol/L: 17.3295 
 
 Surface and Volume Properties
  Accessible surface: 524.076  Positive charged surface: 330.464  Negative charged surface: 193.612  Volume: 264.75
  Hydrophobic surface: 463.062  Hydrophilic surface: 61.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01225747
ENAMINE-ZINC00151984