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NCID-ZINC01665723

 MMsINC code: MMs02301869
Type: Neutral
Formula: C10H11Br2OP
SMILES:   BrC1CP(=O)(CC1Br)c1ccccc1
InChI:   InChI=1/C10H11Br2OP/c11-9-6-14(13,7-10(9)12)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+,14-

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Potential Energy
Epot(MMFF94)=73.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.979 g/mol  logS: -3.26202  SlogP: 2.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131584  Sterimol/B1: 3.87108  Sterimol/B2: 3.92329  Sterimol/B3: 4.09057
  Sterimol/B4: 4.10332  Sterimol/L: 12.2606 
 
 Surface and Volume Properties
  Accessible surface: 438.262  Positive charged surface: 172.363  Negative charged surface: 265.899  Volume: 231.5
  Hydrophobic surface: 270.775  Hydrophilic surface: 167.487
 
 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.