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CHEMDIV-ZINC00559544

 MMsINC code: MMs00855311
Type: Neutral
Formula: C16H18BrNO2
SMILES:   Brc1ccc(cc1)-c1n(CCC)c(cc1)CCC(O)=O
InChI:   InChI=1/C16H18BrNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.229 g/mol  logS: -3.80237  SlogP: 4.61117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504699  Sterimol/B1: 2.11104  Sterimol/B2: 2.95875  Sterimol/B3: 3.0675
  Sterimol/B4: 8.15257  Sterimol/L: 16.7295 
 
 Surface and Volume Properties
  Accessible surface: 535.076  Positive charged surface: 265.928  Negative charged surface: 269.148  Volume: 295.25
  Hydrophobic surface: 403.488  Hydrophilic surface: 131.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00855312
CHEMDIV-ZINC00559544