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PUBCHEM-ZINC03748638

 MMsINC code: MMs03069081
Type: Neutral
Formula: C14H16BrNO2
SMILES:   Brc1cc(cc2c1[nH]c(C)c2CC(O)=O)C(C)C
InChI:   InChI=1/C14H16BrNO2/c1-7(2)9-4-11-10(6-13(17)18)8(3)16-14(11)12(15)5-9/h4-5,7,16H,6H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=37.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.191 g/mol  logS: -4.61379  SlogP: 3.98929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919145  Sterimol/B1: 3.4954  Sterimol/B2: 3.61109  Sterimol/B3: 4.83552
  Sterimol/B4: 6.4302  Sterimol/L: 12.4732 
 
 Surface and Volume Properties
  Accessible surface: 502.346  Positive charged surface: 272.697  Negative charged surface: 225.787  Volume: 265.25
  Hydrophobic surface: 356.638  Hydrophilic surface: 145.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069082
PUBCHEM-ZINC03748638