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NCID-ZINC01726970

 MMsINC code: MMs02350618
Type: Neutral
Formula: C12H11BrO2
SMILES:   Brc1ccc(cc1)\C=C\C=C\C(OC)=O
InChI:   InChI=1/C12H11BrO2/c1-15-12(14)5-3-2-4-10-6-8-11(13)9-7-10/h2-9H,1H3/b4-2+,5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.122 g/mol  logS: -4.49554  SlogP: 3.1915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00372685  Sterimol/B1: 2.37439  Sterimol/B2: 2.37474  Sterimol/B3: 3.71577
  Sterimol/B4: 4.11148  Sterimol/L: 17.2317 
 
 Surface and Volume Properties
  Accessible surface: 474.579  Positive charged surface: 225.024  Negative charged surface: 249.555  Volume: 225
  Hydrophobic surface: 427.84  Hydrophilic surface: 46.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.