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PUBCHEM-ZINC03748640

 MMsINC code: MMs03069085
Type: Neutral
Formula: C15H18BrNO2
SMILES:   Brc1cc(cc2c1[nH]c(C)c2CC(O)=O)C(CC)C
InChI:   InChI=1/C15H18BrNO2/c1-4-8(2)10-5-12-11(7-14(18)19)9(3)17-15(12)13(16)6-10/h5-6,8,17H,4,7H2,1-3H3,(H,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=41.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.218 g/mol  logS: -5.12901  SlogP: 4.37939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821842  Sterimol/B1: 2.54027  Sterimol/B2: 4.21939  Sterimol/B3: 4.61572
  Sterimol/B4: 7.48431  Sterimol/L: 13.4951 
 
 Surface and Volume Properties
  Accessible surface: 527.285  Positive charged surface: 290.191  Negative charged surface: 233.225  Volume: 279.5
  Hydrophobic surface: 376.456  Hydrophilic surface: 150.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03069086
PUBCHEM-ZINC03748640