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OAKWOOD-ZINC00153984

 MMsINC code: MMs02542697
Type: Neutral
Formula: C9H7BrO2
SMILES:   Brc1cc(ccc1)C(C=O)C=O
InChI:   InChI=1/C9H7BrO2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-6,8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.057 g/mol  logS: -2.44996  SlogP: 1.9305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182723  Sterimol/B1: 2.61775  Sterimol/B2: 3.76985  Sterimol/B3: 3.77238
  Sterimol/B4: 6.27656  Sterimol/L: 9.75701 
 
 Surface and Volume Properties
  Accessible surface: 369.851  Positive charged surface: 144.612  Negative charged surface: 225.239  Volume: 173.25
  Hydrophobic surface: 257.767  Hydrophilic surface: 112.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02542699
OAKWOOD-ZINC00153984


MMs02542698
OAKWOOD-ZINC00153984