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CHEMDIV-ZINC00479236

 MMsINC code: MMs00853877
Type: Neutral
Formula: C17H20BrNO2
SMILES:   Brc1ccc(cc1)-c1n(CC(C)C)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H20BrNO2/c1-12(2)11-19-15(8-10-17(20)21)7-9-16(19)13-3-5-14(18)6-4-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.256 g/mol  logS: -4.00414  SlogP: 4.85717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116286  Sterimol/B1: 2.08081  Sterimol/B2: 3.1973  Sterimol/B3: 4.22617
  Sterimol/B4: 8.20431  Sterimol/L: 16.8924 
 
 Surface and Volume Properties
  Accessible surface: 548.385  Positive charged surface: 288.426  Negative charged surface: 259.96  Volume: 306.875
  Hydrophobic surface: 411.836  Hydrophilic surface: 136.549
 
 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


MMs00853878
CHEMDIV-ZINC00479236