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CHEMBRIDGE-ZINC02566366

 MMsINC code: MMs00712321
Type: Neutral
Formula: C15H9BrO2
SMILES:   Brc1ccc(cc1)C(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C15H9BrO2/c16-12-7-5-10(6-8-12)15(17)14-9-11-3-1-2-4-13(11)18-14/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.139 g/mol  logS: -6.14633  SlogP: 4.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000590352  Sterimol/B1: 2.2219  Sterimol/B2: 2.24903  Sterimol/B3: 4.19404
  Sterimol/B4: 4.70732  Sterimol/L: 15.3277 
 
 Surface and Volume Properties
  Accessible surface: 476.648  Positive charged surface: 193.836  Negative charged surface: 277.248  Volume: 244.75
  Hydrophobic surface: 437.881  Hydrophilic surface: 38.767
 
 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.