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CHEMBRIDGE-ZINC04867673

 MMsINC code: MMs00805982
Type: Neutral
Formula: C13H10BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)NCC(=O)Nc1cc(Cl)ccc1
InChI:   InChI=1/C13H10BrClN2O3/c14-11-5-4-10(20-11)13(19)16-7-12(18)17-9-3-1-2-8(15)6-9/h1-6H,7H2,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.591 g/mol  logS: -5.41495  SlogP: 3.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159686  Sterimol/B1: 2.20044  Sterimol/B2: 3.77203  Sterimol/B3: 3.86976
  Sterimol/B4: 5.63773  Sterimol/L: 17.6568 
 
 Surface and Volume Properties
  Accessible surface: 551.757  Positive charged surface: 226.372  Negative charged surface: 325.384  Volume: 270.375
  Hydrophobic surface: 445.129  Hydrophilic surface: 106.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.