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NCID-ZINC01560247

 MMsINC code: MMs02222730
Type: Neutral
Formula: C12H15Br2OP
SMILES:   BrC1CP(=O)(CC1Br)CCc1ccccc1
InChI:   InChI=1/C12H15Br2OP/c13-11-8-16(15,9-12(11)14)7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.033 g/mol  logS: -3.26753  SlogP: 3.90237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793315  Sterimol/B1: 2.87914  Sterimol/B2: 3.89297  Sterimol/B3: 3.93014
  Sterimol/B4: 4.40166  Sterimol/L: 15.3162 
 
 Surface and Volume Properties
  Accessible surface: 506.255  Positive charged surface: 212.465  Negative charged surface: 293.79  Volume: 270.25
  Hydrophobic surface: 319.505  Hydrophilic surface: 186.75
 
 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.