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NCID-ZINC01759340

 MMsINC code: MMs02366446
Type: Neutral
Formula: C15H10Br2O
SMILES:   BrC1C(c2c(cccc2)C1=O)c1ccc(Br)cc1
InChI:   InChI=1/C15H10Br2O/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(18)14(13)17/h1-8,13-14H/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.052 g/mol  logS: -5.70004  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212447  Sterimol/B1: 2.51822  Sterimol/B2: 3.23555  Sterimol/B3: 4.59436
  Sterimol/B4: 7.84215  Sterimol/L: 13.2409 
 
 Surface and Volume Properties
  Accessible surface: 494.204  Positive charged surface: 166.235  Negative charged surface: 327.969  Volume: 267.5
  Hydrophobic surface: 371.598  Hydrophilic surface: 122.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.