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CHEMDIV-ZINC02327117

 MMsINC code: MMs00873882
Type: Ionized
Formula: C13H21BrNO4+
SMILES:   Brc1ccc(OCC(O)C[NH+](CCO)CCO)cc1
InChI:   InChI=1/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,5-10H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.218 g/mol  logS: -1.79153  SlogP: -0.9417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772415  Sterimol/B1: 2.37093  Sterimol/B2: 3.91386  Sterimol/B3: 4.46739
  Sterimol/B4: 4.48125  Sterimol/L: 17.2547 
 
 Surface and Volume Properties
  Accessible surface: 553.292  Positive charged surface: 367.908  Negative charged surface: 185.385  Volume: 288.75
  Hydrophobic surface: 421.689  Hydrophilic surface: 131.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00873881
CHEMDIV-ZINC02327117