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NCID-ZINC01560242

 MMsINC code: MMs02222726
Type: Neutral
Formula: C12H14Br3OP
SMILES:   BrC1CP(=O)(CC1Br)CCc1ccc(Br)cc1
InChI:   InChI=1/C12H14Br3OP/c13-10-3-1-9(2-4-10)5-6-17(16)7-11(14)12(15)8-17/h1-4,11-12H,5-8H2/t11-,12+,17-

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Potential Energy
Epot(MMFF94)=42.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.929 g/mol  logS: -4.35792  SlogP: 4.66487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955207  Sterimol/B1: 2.55514  Sterimol/B2: 3.19356  Sterimol/B3: 4.77048
  Sterimol/B4: 5.67303  Sterimol/L: 15.7431 
 
 Surface and Volume Properties
  Accessible surface: 535.686  Positive charged surface: 193.189  Negative charged surface: 342.497  Volume: 296.375
  Hydrophobic surface: 367.554  Hydrophilic surface: 168.132
 
 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.