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CHEMSTAR-ZINC03123435

 MMsINC code: MMs01083556
Type: Neutral
Formula: C13H13BrNO2P
SMILES:   Brc1cc(NP(Oc2ccccc2)(=O)C)ccc1
InChI:   InChI=1/C13H13BrNO2P/c1-18(16,17-13-8-3-2-4-9-13)15-12-7-5-6-11(14)10-12/h2-10H,1H3,(H,15,16)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.13 g/mol  logS: -3.67044  SlogP: 3.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898912  Sterimol/B1: 2.64722  Sterimol/B2: 3.96865  Sterimol/B3: 4.66934
  Sterimol/B4: 4.8795  Sterimol/L: 14.868 
 
 Surface and Volume Properties
  Accessible surface: 495.076  Positive charged surface: 220.375  Negative charged surface: 274.701  Volume: 261.375
  Hydrophobic surface: 423.067  Hydrophilic surface: 72.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.