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PUBCHEM-ZINC05061652

 MMsINC code: MMs03195452
Type: Tautomer
Formula: C15H11BrO3
SMILES:   Brc1ccc(cc1)/C(/O)=C/C(=O)c1ccccc1O
InChI:   InChI=1/C15H11BrO3/c16-11-7-5-10(6-8-11)14(18)9-15(19)12-3-1-2-4-13(12)17/h1-9,17-18H/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.154 g/mol  logS: -4.36603  SlogP: 3.9365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00164728  Sterimol/B1: 2.17529  Sterimol/B2: 2.24926  Sterimol/B3: 2.56416
  Sterimol/B4: 6.07586  Sterimol/L: 16.0798 
 
 Surface and Volume Properties
  Accessible surface: 495.787  Positive charged surface: 213.203  Negative charged surface: 282.584  Volume: 256.625
  Hydrophobic surface: 399.667  Hydrophilic surface: 96.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03195449
PUBCHEM-ZINC05061652