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PUBCHEM-ZINC05956359

 MMsINC code: MMs03459631
Type: Neutral
Formula: C10H9BrO2
SMILES:   Brc1ccc(cc1)\C=C/C(OC)=O
InChI:   InChI=1/C10H9BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.084 g/mol  logS: -3.36282  SlogP: 2.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959805  Sterimol/B1: 2.5323  Sterimol/B2: 3.50815  Sterimol/B3: 3.71228
  Sterimol/B4: 5.60362  Sterimol/L: 12.2401 
 
 Surface and Volume Properties
  Accessible surface: 404.526  Positive charged surface: 209.811  Negative charged surface: 194.715  Volume: 192
  Hydrophobic surface: 377.311  Hydrophilic surface: 27.215
 
 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.