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KEYORGANICS-ZINC01397658

 MMsINC code: MMs02104253
Type: Neutral
Formula: C16H12BrClO3
SMILES:   Brc1cc(ccc1)C(CC(=O)c1ccc(Cl)cc1)C(O)=O
InChI:   InChI=1/C16H12BrClO3/c17-12-3-1-2-11(8-12)14(16(20)21)9-15(19)10-4-6-13(18)7-5-10/h1-8,14H,9H2,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.626 g/mol  logS: -5.09616  SlogP: 4.5437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893473  Sterimol/B1: 2.36312  Sterimol/B2: 4.08213  Sterimol/B3: 5.15206
  Sterimol/B4: 5.83617  Sterimol/L: 15.8144 
 
 Surface and Volume Properties
  Accessible surface: 546.978  Positive charged surface: 222.473  Negative charged surface: 324.505  Volume: 289.75
  Hydrophobic surface: 450.424  Hydrophilic surface: 96.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02104254
KEYORGANICS-ZINC01397658