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NCID-ZINC01870378

 MMsINC code: MMs02376098
Type: Neutral
Formula: C11H13Br2OP
SMILES:   BrC1CP(=O)(CC1Br)Cc1ccccc1
InChI:   InChI=1/C11H13Br2OP/c12-10-7-15(14,8-11(10)13)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+,15-

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Potential Energy
Epot(MMFF94)=47.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.006 g/mol  logS: -3.20606  SlogP: 4.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117975  Sterimol/B1: 3.18721  Sterimol/B2: 4.32442  Sterimol/B3: 4.3276
  Sterimol/B4: 4.45237  Sterimol/L: 12.4795 
 
 Surface and Volume Properties
  Accessible surface: 459.899  Positive charged surface: 194.972  Negative charged surface: 264.927  Volume: 250.75
  Hydrophobic surface: 294.765  Hydrophilic surface: 165.134
 
 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.