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CHEMBRIDGE-ZINC03684283

 MMsINC code: MMs00754604
Type: Ionized
Formula: C14H21BrNO3+
SMILES:   Brc1cc(C[NH+]2CCC(O)CC2)c(OC)cc1OC
InChI:   InChI=1/C14H20BrNO3/c1-18-13-8-14(19-2)12(15)7-10(13)9-16-5-3-11(17)4-6-16/h7-8,11,17H,3-6,9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.23 g/mol  logS: -2.77293  SlogP: 1.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129889  Sterimol/B1: 2.12537  Sterimol/B2: 2.77134  Sterimol/B3: 5.14246
  Sterimol/B4: 8.17031  Sterimol/L: 14.5816 
 
 Surface and Volume Properties
  Accessible surface: 529.721  Positive charged surface: 384.774  Negative charged surface: 144.948  Volume: 287.625
  Hydrophobic surface: 465.626  Hydrophilic surface: 64.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00754603
CHEMBRIDGE-ZINC03684283