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PUBCHEM-ZINC06492572

 MMsINC code: MMs03765723
Type: Neutral
Formula: C16H14BrNO2
SMILES:   Brc1ccc(cc1)C(=O)\C=C(\Nc1cc(O)ccc1)/C
InChI:   InChI=1/C16H14BrNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9-

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Potential Energy
Epot(MMFF94)=94.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.197 g/mol  logS: -4.58776  SlogP: 4.3533  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633032  Sterimol/B1: 2.14906  Sterimol/B2: 2.49778  Sterimol/B3: 4.71757
  Sterimol/B4: 6.83279  Sterimol/L: 16.8124 
 
 Surface and Volume Properties
  Accessible surface: 537.109  Positive charged surface: 254.209  Negative charged surface: 282.899  Volume: 279.5
  Hydrophobic surface: 449.653  Hydrophilic surface: 87.456
 
 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


MMs03765724
PUBCHEM-ZINC06492572